{"id":19,"date":"2012-09-05T11:22:25","date_gmt":"2012-09-05T15:22:25","guid":{"rendered":"https:\/\/people.clas.ufl.edu\/template\/?page_id=19"},"modified":"2026-03-19T08:36:49","modified_gmt":"2026-03-19T12:36:49","slug":"publications","status":"publish","type":"page","link":"https:\/\/people.clas.ufl.edu\/rodbartl\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\r\n
\r\n\t
\r\n\t\t
\r\n\t\t\t
\r\n\t\t\t\t\n

Publications<\/h1>\n\n\n\n
  1. R. J. Bartlett and Y. \u00d6hrn, \u201cHow quantitative is the concept of maximum overlap?\u201d Theoret. Chim. Acta 21, 215-234 (1971).<\/li>\n
  2. R. J. Bartlett and E. J. Br\u00e4ndas, \u201cGeometric sumrule and the reduced partitioning procedure,\u201d Int. J. Quantum Chem. Symp. 5, 151-159 (1971).<\/li>\n
  3. E. J. Br\u00e4ndas and R. J. Bartlett, \u201cReduced partitioning technique for configuration interaction calculations using Pad\u00e9 approximants and inner-projections,\u201d Chem. Phys. Lett. 8, 153-156 (1971).<\/li>\n
  4. R. J. Bartlett and E. J. Br\u00e4ndas, \u201cReduced partitioning procedure in configuration interaction studies. I. Ground states,\u201d J. Chem. Phys. 56, 5467-5477 (1972).<\/li>\n
  5. R. J. Bartlett and E. J. Br\u00e4ndas, \u201cReduced partitioning procedure in configuration interaction studies. II. Excited states,\u201d J. Chem. Phys. 59, 2032-2042 (1973).<\/li>\n
  6. R. J. Bartlett, J. C. Bellum and E. J. Br\u00e4ndas, \u201cThe treatment of correlation effects in second-order properties,\u201d Int. J. Quantum Chem. Symp. 7, 449-462 (1973).<\/li>\n
  7. R. J. Bartlett and D. M. Silver, \u201cCorrelation energy in LiH, BH, and HF with many-body perturbation theory using Slater-type atomic orbitals,\u201d Int. J. Quantum Chem. Symp.8, 271-276 (1974).<\/li>\n
  8. R. J. Bartlett and D. M. Silver, \u201cPair-correlation energies in sodium hydride with many-body perturbation theory,\u201d Phys. Rev. A 10, 1927-1931 (1974). Erratum: Phys. Rev. A 13 (2), 912 (1976).<\/li>\n
  9. R. J. Bartlett and D. M. Silver, \u201cMany-body perturbation theory applied to hydrogen fluoride,\u201d Chem. Phys. Lett. 29, 199-203 (1974).<\/li>\n
  10. R. J. Bartlett and H. Weinstein, \u201cTheoretical treatment of multiple site reactivity in large molecules,\u201d Chem. Phys. Lett. 30, 441-447 (1975).<\/li>\n
  11. R. J. Bartlett and D. M. Silver, \u201cMany-body perturbation theory applied to electron pair correlation energies. I. Closed-shell first-row diatomic hydrides,\u201d J. Chem. Phys. 62, 3258-3268 (1975). Erratum: J. Chem. Phys. 64 (3) 1260 (1976).<\/li>\n
  12. R. J. Bartlett and D. M. Silver, \u201cSome aspects of diagrammatic perturbation theory,\u201d Int. J. Quantum Chem. Symp. 9, 183-198 (1975).<\/li>\n
  13. D. M. Silver and R. J. Bartlett, \u201cModified potentials in many-body perturbation theory,\u201d Phys. Rev. A 13, 1-12 (1976).<\/li>\n
  14. T.-S. Nee, R. G. Parr and R. J. Bartlett, \u201cDirect determination of the rotational barrier in ethane using perturbation theory,\u201d J. Chem. Phys. 64, 2216-2225 (1976).<\/li>\n
  15. G. Blyholder, D. Shihabi, W. V. Wyatt and R. J. Bartlett, \u201cAdsorption and interaction of C2H4, H2,CO and organic acids on Fe, Co, and Ni,\u201d J. Catalysis 43, 122-130 (1976).<\/li>\n
  16. R. J. Bartlett and D. M. Silver, \u201cMany-body perturbation theory applied to electron pair correlation energies. II. Closed-shell second row-diatomic hydrides,\u201d J. Chem. Phys. 64, 4578-4586 (1976).<\/li>\n
  17. D. D. Koelling, D. E. Ellis and R. J. Bartlett, \u201cRelativistic energy levels and bonding in actinide hexafluorides,\u201d J. Chem. Phys. 65, 3331-3340 (1976).<\/li>\n
  18. D. M. Silver, S. Wilson and R. J. Bartlett, \u201cModified potentials in many-body perturbation theory: three-body and four-body contributions,\u201d Phys. Rev. A 16, 477-483 (1977).<\/li>\n
  19. R. J. Bartlett and I. Shavitt, \u201cComparison of high-order many-body perturbation theory and configuration interaction for H2O,\u201d Chem. Phys. Lett. 50, 190-198 (1977).<\/li>\n
  20. R. J. Bartlett and R. G. Parr, \u201cPolyatomic force constants from charge densities and field gradients,\u201d J. Chem. Phys. 67, 5828-5837 (1977).<\/li>\n
  21. R. J. Bartlett and I. Shavitt, \u201cDetermination of the size-consistency error in the single and double excitation configuration interaction model,\u201d Int. J. Quantum Chem. Symp. 11, 165-173 (1977).<\/li>\n
  22. S. Wilson, D. M. Silver and R. J. Bartlett, \u201cMany-body effects in the X1S+\u00a0 states of the hydrogen fluoride, lithium fluoride and boron fluoride molecules,\u201d Mol. Phys. 33, 1177-1193 (1977).<\/li>\n
  23. R. J. Bartlett, S. Wilson and D. M. Silver, \u201cThird-order many-body perturbation theory for the ground state of the carbon monoxide molecule,\u201d Int. J. Quantum Chem. 12, 737-757 (1977).<\/li>\n
  24. G.D. Purvis and R. J. Bartlett, \u201cThe potential energy curve for the X state of Mg2 calculated with many-body perturbation theory,\u201d J. Chem. Phys. 68, 2114-2124 (1978).<\/li>\n
  25. J. W. Kenney III, J. Simons, G. D. Purvis and R. J. Bartlett, \u201cLow-lying electronic states of unsaturated carbenes. Comparison with methylene,\u201d J. Am. Chem. Soc. 100, 6930-6936 (1978).<\/li>\n
  26. R. J. Bartlett and G. D. Purvis, \u201cMany-body perturbation theory, coupled-pair many-electron theory and the importance of quadruple excitations for the correlation problem,\u201d Proceedings of the American Theoretical Chemistry Conference, Boulder, Colorado, Int. J. Quantum Chem. 14, 561-581 (1978).<\/li>\n
  27. L. T. Redmon, G. D. Purvis and R. J. Bartlett, \u201cThe unimolecular isomerization of methyl isocyanide to methyl cyanide (Acetonitrile),\u201d J. Chem. Phys. 69, 5386-5392 (1978).<\/li>\n
  28. R. J. Bartlett, I. Shavitt and G. D. Purvis III, \u201cThe quartic force field of H2O determined by many-body methods that include quadruple excitation effects,\u201d J. Chem. Phys. 71, 281-291 (1979).<\/li>\n
  29. L. T. Redmon, G. D. Purvis III and R. J. Bartlett, \u201cAccurate binding energies of diborane, borane carbonyl and borazane determined by many-body perturbation theory,\u201d J. Am. Chem. Soc. 101, 2856-2862 (1979).<\/li>\n
  30. R. J. Bartlett and G. D. Purvis III, \u201cMolecular hyperpolarizabilities I: Theoretical calculations including correlation,\u201d Phys. Rev. A 20, 1313-1322 (1979).<\/li>\n
  31. G. D. Purvis III and R. J. Bartlett, \u201cThe potential energy curve for the X state of Mg2 calculated with coupled pair many electron theory,\u201d J. Chem. Phys. 71, 548-550 (1979).<\/li>\n
  32. G. F. Adams, G. D. Bent, G. D. Purvis and R. J. Bartlett, \u201cThe electronic structure of the formyl radical HCO,\u201d J. Chem. Phys. 71, 3697-3702 (1979).<\/li>\n
  33. L. T. Redmon, G. D. Purvis III and R. J. Bartlett, \u201cCorrelation effects in the isomeric cyanides: HNC\u00abHCN, LiNC\u00abLiCN and BNC\u00abBCN,\u201d J. Chem. Phys. 72, 986-991 (1980).<\/li>\n
  34. R. J. Bartlett and G. D. Purvis III, \u201cMolecular applications of coupled cluster and many-body perturbation methods,\u201d Proceedings of the Nobel Symposium on Many-Body Theory, Lerum, Sweden, Physica Scripta 21, 255-265 (1980).<\/li>\n
  35. G. D. Purvis, III and R. J. Bartlett, \u201cMolecular hyperpolarizabilities II. A correlated study of H2O,\u201d Phys. Rev. A 23, 1594-1599 (1981).<\/li>\n
  36. R. J. Bartlett and G. D. Purvis, III, \u201cElectron correlation in large molecules with many-body methods,\u201d Proceedings of the Symposium on Quantum Chemistry in the Biomedical Sciences, Annals New York Academy of Sciences 367, 62-82 (1981).<\/li>\n
  37. G. F. Adams, G. D. Bent, R. J. Bartlett and G. D. Purvis, \u201cFormaldehyde: electronic structure calculations for the So and T1 states,\u201d J. Chem. Phys. 75, 834-842 (1981).<\/li>\n
  38. G. D. Purvis, III and R. J. Bartlett, \u201cThe reduced linear equation method in coupled cluster theory,\u201d J. Chem. Phys. 75, 1284-1292 (1981).<\/li>\n
  39. G. F. Adams, G. D. Bent, G. D. Purvis and R. J. Bartlett, \u201cCalculation of dissociation energies using many-body perturbation theory,\u201d Chem. Phys. Lett. 81, 461-466 (1981).<\/li>\n
  40. R. J. Bartlett, L. Kahn and G. D. Purvis, \u201cStructure of HIF,\u201d J. Chem. Phys. 76, 731-733 (1982).<\/li>\n
  41. G. D. Purvis, III and R. J. Bartlett, \u201cA full coupled-cluster singles and doubles model: The inclusion of disconnected triples,\u201d J. Chem. Phys. 76, 1910-1918 (1982).<\/li>\n
  42. L.T. Redmon and R. J. Bartlett, “Multidimensional many-body theory: diagrammatic implementation of a canonical van Vleck formalism,\u201d J. Chem. Phys. 76, 1938-1948 (1982).<\/li>\n
  43. G. F. Adams, R. J. Bartlett and G. D. Purvis, \u201cOn the unimolecular reactions of CH3O and CH2OH,\u201d Chem. Phys. Lett. 87, 311-314 (1982).<\/li>\n
  44. G. D. Bent, G. F. Adams, R. H. Bartram, G.D. Purvis III and R. J. Bartlett, \u201cMany-body perturbation theory electronic structure calculations for the methoxy radical. I. Determination of Jahn-Teller energy surfaces, spin-orbit splitting, and Zeeman effect,\u201d J. Chem. Phys. 76, 4144-4156 (1982).<\/li>\n
  45. W. D. Laidig, G. D. Purvis III and R. J. Bartlett, \u201cLocalized orbitals in the coupled-cluster singles and doubles model,\u201d Int. J. Quantum Chem. Symp. 16, 561-573 (1982).<\/li>\n
  46. G. F. Adams, D. R. Yarkony, R. J. Bartlett and G. D. Purvis, \u201cElectronic structure and vertical excitation spectrum of methylene amidogen CH2N,\u201d Proceedings of IVth International Congress of Quantum Chemistry, Int. J. Quantum Chem. 23, 437-446 (1983).<\/li>\n
  47. G. D. Purvis, III, R. Shepard, F. B. Brown and R. J. Bartlett, \u201cC2v insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model,\u201d Proceedings of IVth International Congress of Quantum Chemistry, Int. J. Quantum Chem. 23, 835-845 (1983).<\/li>\n
  48. W. D. Laidig, G. D. Purvis III and R. J. Bartlett, \u201cSCF and localized orbitals in ethylene: MBPT\/CC results and comparisons with one-million configuration CI,\u201d Chem. Phys. Lett. 97, 209-214 (1983).<\/li>\n
  49. R. J. Bartlett, H. Sekino and G.D. Purvis III, \u201cComparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitations and infinite summations,\u201d Chem. Phys. Lett. 98, 66- 71 (1983).<\/li>\n
  50. Y. S. Lee and R. J. Bartlett, \u201cA multireference many-body perturbation theory study of Be + H2 \u00ae BeH2,\u201d Int. J. Quantum Chem. Symp. 17, 347-356 (1983).<\/li>\n
  51. W. D. Laidig and R. J. Bartlett, \u201cA multi-reference coupled-cluster method for molecular applications,\u201d Chem. Phys. Lett. 104, 424-430 (1984).<\/li>\n
  52. L. Adamowicz and R. J. Bartlett, \u201cExtended floating spherical Gaussian basis sets for molecules. Generation procedure and results for H2O,\u201d Chem. Phys. Lett. 105, 167-170 (1984).<\/li>\n
  53. S. A. Kucharski, Y. S. Lee, G. D. Purvis III and R. J. Bartlett, \u201cDipole polarizability of the fluoride ion with many-body methods\u201d Phys. Rev. A 29, 1619-1626 (1984).<\/li>\n
  54. Y. S. Lee and R. J. Bartlett, \u201cA study of Be2 with many-body perturbation theory and a coupled-cluster method including triple excitations,\u201d J. Chem. Phys. 80, 4371-4377 (1984).<\/li>\n
  55. L. Adamowicz and R. J. Bartlett, \u201cNew efficient numerical method for solving pair correlation equations for diatomic molecules,\u201d Int. J. Quantum Chem. 26, 213-221 (1984).<\/li>\n
  56. L. Adamowicz, W. D. Laidig and R. J. Bartlett, \u201cAnalytical gradients for the coupled-cluster method,\u201d Int. J. Quantum Chem. Symp. 18, 245-254 (1984).<\/li>\n
  57. H. Sekino and R. J. Bartlett, \u201cA linear response, coupled-cluster theory for excitation energy,\u201d Int. J. Quantum Chem. Symp. 18, 255-265 (1984).<\/li>\n
  58. L. Adamowicz and R. J. Bartlett, \u201cExtended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations,\u201d Chem. Phys. Lett. 110, 361-364 (1984).<\/li>\n
  59. L. Adamowicz and R. J. Bartlett, \u201cExtended floating spherical Gaussian basis sets for molecules. FSGO basis for use in advanced correlated calculations of electronic structures,\u201d Chem. Phys. Lett. 110, 365-368 (1984).<\/li>\n
  60. Y. S. Lee, S. A. Kucharski and R. J. Bartlett, \u201cA coupled cluster approach with triple excitations,\u201d J. Chem. Phys. 81, 5906-5912 (1984).<\/li>\n
  61. W. D. Laidig, G. D. Purvis and R. J. Bartlett, \u201cCan simple localized bond orbitals and coupled-cluster methods predict reliable molecular energies?\u201d J. Phys. Chem. 89, 2161-2171 (1985).<\/li>\n
  62. W. D. Laidig, G. Fitzgerald and R. J. Bartlett, \u201cIs fifth-order MBPT enough?\u201d Chem. Phys. Lett. 113, 151-158 (1985).<\/li>\n
  63. S. J. Cole, G. D. Purvis III and R. J. Bartlett, \u201cSinglet-triplet energy gap in methylene using many-body methods,\u201d Chem. Phys. Lett. 113, 271-274 (1985).<\/li>\n
  64. L. Adamowicz, R. J. Bartlett and E. A. McCullough Jr., \u201cTowards numerical solutions of the Schr\u00f6dinger equation for diatomic molecules,\u201d Phys. Rev. Lett. 54, 426-429 (1985).<\/li>\n
  65. H. Sekino and R. J. Bartlett, \u201cSpin density of radicals by finite field many-body methods,\u201d J. Chem. Phys. 82, 4225-4229 (1985).<\/li>\n
  66. G. Fitzgerald, R. Harrison. W. D. Laidig and R. J. Bartlett, \u201cThird-order MBPT gradients,\u201d J. Chem. Phys. 82, 4379-4380 (1985).<\/li>\n
  67. G. Fitzgerald, R. Harrison, W. D. Laidig and R. J. Bartlett, \u201cAnalytical gradient evaluation in coupled-cluster theory,\u201d Chem. Phys. Lett. 117, 433-436 (1985).<\/li>\n
  68. M. Urban, J. Noga, S. J. Cole and R. J. Bartlett, \u201cTowards a full CCSDT model for electron correlation,\u201d J. Chem. Phys. 83, 4041-4046 (1985).<\/li>\n
  69. E. A. Salter, L. Adamowicz and R. J. Bartlett, \u201cCoupled cluster and MBPT study of nickel states,\u201d Chem. Phys. Lett. 122, 23-28 (1985).<\/li>\n
  70. L. Adamowicz and R. J. Bartlett, \u201cCoupled cluster calculations with numerical orbitals for excited states of polar anions,\u201d J. Chem. Phys. 83, 6268-6274 (1985).<\/li>\n
  71. G. Fitzgerald, T. J. Lee, H. F. Schaefer III and R. J. Bartlett, \u201cThe Open chain or chemically bonded structures of H2O4: The hydroperoxyl radical dimer,\u201d J. Chem. Phys. 83, 6275-6282 (1985).<\/li>\n
  72. L. Adamowicz and R. J. Bartlett, \u201cDirect coupled cluster calculations on excited states,\u201d Int. J. Quantum Chem. 19, 217-220 (1986).<\/li>\n
  73. G. W. Trucks and R. J. Bartlett, \u201cIsomers of Si2C2: An MBPT study,\u201d Mulliken Issue, J. Mol. Struct. (Theochem) 135, 423-428 (1986).<\/li>\n
  74. R. J. Harrison, G. B. Fitzgerald, W. D. Laidig and R. J. Bartlett, \u201cAnalytic MBPT(2) second derivatives,\u201d Chem. Phys. Lett. 124, 291-294 (1986).<\/li>\n
  75. H. Sekino and R. J. Bartlett, \u201cHyperpolarizabilities of the hydrogen fluoride molecule: A discrepancy between Ttheory and experiment?\u201d J. Chem. Phys. 84, 2726-2733 (1986).<\/li>\n
  76. D. H. Magers, R. J. Harrison and R. J. Bartlett, \u201cIsomers and excitation energies of C4,\u201d J. Chem. Phys. 84, 3284-3290 (1986).<\/li>\n
  77. L. Adamowicz and R. J. Bartlett, \u201cNumerical coupled Hartree-Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H2+, HD+, and D2+ molecules,\u201d J.Chem. Phys. 84, 4988-4991 (1986).<\/li>\n
  78. S. J. Cole, K. Szalewicz, G. D. Purvis III and R. J. Bartlett, \u201cCorrelated calculation of the interaction in the nitromethane dimer,\u201d J. Chem. Phys. 84, 6833-6836 (1986).<\/li>\n
  79. L. Adamowicz and R. J. Bartlett, \u201cAccurate numerical orbital MBPT\/CC study of the electron affinity of fluorine and the dissociation energy of hydrogen fluoride,\u201d J. Chem. Phys. 84, 6837-6839 (1986).<\/li>\n
  80. H. Sekino and R. J. Bartlett, \u201cFrequency dependent nonlinear optical properties of molecules,\u201d J. Chem. Phys. 85, 976-989 (1986).<\/li>\n
  81. G. Fitzgerald, S. J. Cole and R. J. Bartlett, \u201cElectron correlation studies of SiC2,\u201d J. Chem. Phys. 85, 1701-1703 (1986).<\/li>\n
  82. L. Adamowicz and R. J. Bartlett, \u201cCoupled cluster calculation of electron affinities of LiF,\u201d Chem. Phys. Lett. 129, 159-164 (1986).<\/li>\n
  83. E. A. Salter, L. Adamowicz and R. J. Bartlett, \u201cComment on MBPT\/CC nickel calculations,\u201d Chem. Phys. Lett. 130, 152-154 (1986).<\/li>\n
  84. H. Sekino and R. J. Bartlett, \u201cNuclear spin-spin coupling constants evaluated using many body methods,\u201d J. Chem. Phys. 85, 3945-3949 (1986).<\/li>\n
  85. G. Fitzgerald, R. J. Harrison and R. J. Bartlett, \u201cAnalytic energy gradients for general coupled-cluster methods and fourth-order many-body perturbation theory,\u201d J. Chem. Phys. 85, 5143-5150 (1986).<\/li>\n
  86. S. J. Cole, K. Szalewicz and R. J. Bartlett, \u201cNitromethane dimer potential energy surface studies,\u201d Int. J. Quantum Chem. 30, 695-711 (1986).<\/li>\n
  87. R. J. Harrison and R. J. Bartlett, \u201cA many-body perturbation theory and coupled cluster study of the water dimer,\u201d Int. J. Quantum Chem. Symp. 20, 437-443 (1986).<\/li>\n
  88. R. L. Graham, D. L. Yeager, J. Olsen, P. J\u00f8rgensen, R. Harrison, S. Zarrabian and R. Bartlett, \u201cExcitation energies in Be: A comparison of multiconfigurational linear response and full configuration interaction calculations,\u201d J. Chem. Phys. 85, 6544-6549 (1986).<\/li>\n
  89. S. J. Cole and R. J. Bartlett, \u201cComparison of MBPT and coupled cluster methods with full CI. II. Polarized basis sets,\u201d J. Chem. Phys. 86, 873-881 (1987).<\/li>\n
  90. W. D. Laidig, P. Saxe and R. J. Bartlett, \u201cThe description of N2 and F2 potential energy surfaces using multireference coupled cluster theory,\u201d J. Chem. Phys. 86, 887-907 (1987).<\/li>\n
  91. L. Adamowicz and R. J. Bartlett, \u201cMBPT and coupled cluster calculation on the neon atom with numerical orbitals,\u201d Int. J. Quantum Chem. 31, 173-177 (1987).<\/li>\n
  92. J. Noga, R. J. Bartlett and M. Urban, \u201cTowards a full CCSDT model for electron correlation. CCSDT-n models,\u201d Chem. Phys. Lett. 134, 126-132 (1987).<\/li>\n
  93. W. B. Person, J. S. Kwiatkowski and R. J. Bartlett, \u201cQuantitative prediction and interpretation of vibrational spectra of organo-phosphorous compounds Part I. Phosphine oxide (H3PO) and phosphinous acid (H2POH),\u201d Pimentel Issue, J. Mol. Struct. 157, 237-254 (1987).<\/li>\n
  94. L. Adamowicz and R. J. Bartlett, \u201cOptimized virtual orbital space for high-level correlated calculations,\u201d J. Chem. Phys. 86, 6314-6324 (1987).<\/li>\n
  95. S. Pal, M. Rittby, R. J. Bartlett, D. Sinha and D. Mukherjee, \u201cMultireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde,\u201d Chem. Phys. Lett. 137, 273-278 (1987).<\/li>\n
  96. J. Noga and R. J. Bartlett, \u201cThe full CCSDT model for molecular electronic structure,\u201d J. Chem. Phys. 86, 7041-7050 (1987). Erratum: J. Chem. Phys. 89, 3401 (1988).<\/li>\n
  97. E. A. Salter, H. Sekino and R. J. Bartlett, \u201cProperty evaluation and orbital relaxation in coupled cluster methods, J. Chem. Phys. 87, 502-509 (1987).<\/li>\n
  98. J. F. Stanton, R. J. Bartlett and W. N. Lipscomb, \u201cA coupled-cluster and MBPT study of B2H6 and BH3,\u201d Chem. Phys. Lett. 138, 525-530 (1987).<\/li>\n
  99. H. Sekino and R. J. Bartlett, \u201cCoupled-cluster evaluation of geometrical derivatives of properties using nonrelaxed orbitals,\u201d Int. J. Quantum Chem. Symp. 21, 487-493 (1987).<\/li>\n
  100. R. E. Brown, G. D. Mendenhall and R. J. Bartlett, \u201cAb initio studies of hyponitrous acid,\u201d Int. J. Quantum Chem. Symp. 21, 603-612 (1987).<\/li>\n
  101. K. Jaworski, W. B. Person, L. Adamowicz and R. J. Bartlett, \u201cStudy of the conformation of the dilithioacetylene molecule,\u201d Int. J. Quantum Chem. Symp. 21, 613-621 (1987).<\/li>\n
  102. J. A. Franz, K. F. Ferris, D. H. Roberts, R. J. Bartlett and D. H. Magers, \u201cKinetics and theoretical treatment of primary radical displacement at sulfur,\u201d Coal Sci. and Technol. 11, 183-186 (1987).<\/li>\n
  103. E. A. Salter, G. W. Trucks, G. Fitzgerald and R. J. Bartlett, \u201cTheory and application of MBPT(3) gradients: The density approach,\u201d Chem. Phys. Lett. 141, 61-70 (1987).<\/li>\n
  104. R. J. Bartlett, S. J. Cole, G. D. Purvis, W. C. Ermler, H. C. Hsieh and I. Shavitt, \u201cThe quartic force field of H2O determined by many-body methods. II. Effects of triple excitations,\u201d J. Chem. Phys. 87, 6579-6591 (1987).<\/li>\n
  105. L. Adamowicz, R. J. Bartlett, J. S. Kwiatkowski and W. B. Person, \u201cTheoretical study of PO and PO-,\u201d Theor. Chim. Acta 73, 135-145 (1988).<\/li>\n
  106. L. Adamowicz and R. J. Bartlett, \u201cExcited state electron affinities of NaF, LiCl and NaCl,\u201d J. Chem. Phys. 88, 313-316 (1988).<\/li>\n
  107. J. S. Kwiatkowski, R. J. Bartlett and W. B. Person, \u201cContributions from electron correlation to the relative stabilities of the tautomers of nucleic acid bases,\u201d J. Am. Chem. Soc. 110, 2353-2358 (1988).<\/li>\n
  108. M. Rittby and R. J. Bartlett, \u201cAn open-shell spin-restricted coupled cluster method: Application to ionization potentials in N2,\u201d J. Phys. Chem. 92, 3033-3036 (1988).<\/li>\n
  109. S. A. Kucharski, J. Noga and R. J. Bartlett, \u201cDipole moment of IF and other interhalogen molecules, J. Chem. Phys. 88, 1035-1040 (1988).<\/li>\n
  110. D. H. Magers, E. A. Salter, R. J. Bartlett, C. Salter, B. A. Hess, Jr. and L. J. Schaad, \u201cDo stable isomers of N3H3 exist?\u201d J. Am. Chem. Soc. 110, 3435-3446 (1988).<\/li>\n
  111. T. Pluta, A. J. Sadlej and R. J. Bartlett, \u201cPolarizability of OH-,\u201d Chem. Phys. Lett. 143, 91-96 (1988).<\/li>\n
  112. G. D. Purvis III, H. Sekino and R. J. Bartlett, \u201cMultiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions,\u201d Coll. Czech. Chem. Commun. 53, 2203-2213 (1988).<\/li>\n
  113. S. Pal, M. Rittby, R. J. Bartlett, D. Sinha and D. Mukherjee, \u201cMolecular applications of multireference coupled-cluster methods using an incomplete model space: Direct calculation of excitation energies,\u201d J. Chem. Phys. 88, 4357-4366 (1988).<\/li>\n
  114. G. W. Trucks, J. Noga and R. J. Bartlett, \u201cConvergence of the coupled-cluster singles, doubles and triples method,\u201d Chem. Phys. Lett. 145, 548-554 (1988).<\/li>\n
  115. T. Pluta, R. J. Bartlett and L. Adamowicz, \u201cNumerical Hartree-Fock characterization of metastable states of the He2- anion,\u201d Int. J. Quantum Chem. Symp. 22, 225-230 (1988).<\/li>\n
  116. G. W. Trucks, E. A. Salter, C. Sosa and R. J. Bartlett, \u201cTheory and implementation of the MBPT density matrix. An application to one-electron properties,\u201d Chem. Phys. Lett. 147, 359-366 (1988).<\/li>\n
  117. J. F. Stanton, W. N. Lipscomb and R. J. Bartlett, \u201cStructure, energetics and vibrational spectra of beryllium borohydride isomers,\u201d J. Chem. Phys. 88, 5726-5734 (1988).<\/li>\n
  118. M. Urban and R. J. Bartlett, \u201cMBPT and coupled-cluster investigation of isomerization reactions: HCN\u00abHNC, BH3CN-\u00abBH3NC- and HCNBH3\u00abHNCBH3,\u201d J. Am. Chem. Soc. 110, 4926-4931 (1988).<\/li>\n
  119. L. Adamowicz, R. J. Bartlett and A. J. Sadlej, \u201cOptimized virtual orbital space for high-level correlated calculations. II. Electric properties,\u201d J. Chem. Phys. 88, 5749-5758 (1988).<\/li>\n
  120. L. Adamowicz and R. J. Bartlett, \u201cVery accurate correlated calculations on diatomic molecules with numerical orbitals: The hydrogen fluoride molecule,\u201d Phys. Rev. A 37, 1-5 (1988).<\/li>\n
  121. C. P. Sosa, J. Noga and R. J. Bartlett, \u201cA study of the Be2 potential curve using the full (CCSDT) coupled-cluster method: The importance of T4 clusters,\u201d J. Chem. Phys. 88, 5974-5976 (1988).<\/li>\n
  122. P. Carsky, R. J. Bartlett, G. Fitzgerald, J. Noga and V. Spirko, \u201cAb initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene,\u201d J. Chem. Phys 89, 3008-3015 (1988).<\/li>\n
  123. D. E. Bernholdt, D. H. Magers and R. J. Bartlett, \u201cStability and properties of C4 isomers,\u201d J. Chem. Phys. 89, 3612-3617 (1988).<\/li>\n
  124. K. Szalewicz, S. J. Cole, W. Kolos and R. J. Bartlett, \u201cA theoretical study of the water dimer interaction,\u201d J. Chem. Phys. 89, 3662-3673 (1988).<\/li>\n
  125. S. A. Kucharski and R. J. Bartlett, \u201cMultireference many-body perturbation theory,\u201d Int. J. Quantum Chem. Symp. 22, 383-405 (1988).<\/li>\n
  126. R. J. Bartlett and J. Noga, \u201cThe expectation value coupled-cluster method and analytical energy derivatives,\u201d Chem. Phys. Lett. 150, 29-36 (1988).<\/li>\n
  127. G. W. Trucks, E. A. Salter, J. Noga and R. J. Bartlett, \u201cAnalytic many-body perturbation theory MBPT(4) response properties,\u201d Chem. Phys. Lett. 150, 37-44 (1988).<\/li>\n
  128. S. Zarrabian and R. J. Bartlett, \u201cApplication of high-order multi-reference MBPT to the excitation energies of the Be atom,\u201d Chem. Phys. Lett. 153, 133-138 (1988).<\/li>\n
  129. C. P. Sosa, J. Noga, G. D. Purvis III and R. J. Bartlett, \u201cAn application of the full CCSDT coupled-cluster method to potential energy curves: The CH4\u00aeCH3 + H dissociation,\u201d Chem. Phys. Lett. 153, 139-146 (1988).<\/li>\n
  130. G. W. Trucks, J. D. Watts, E. A. Salter and R. J. Bartlett, \u201cAnalytical MBPT(4) gradients,\u201d Chem. Phys. Lett. 153, 490-495 (1988).<\/li>\n
  131. C. P. Sosa, R. J. Bartlett, K. KuBulat and W. B. Person, \u201cA theoretical study of the harmonic vibrational frequencies and infrared intensities of XCH2CH2SCH2CH2X and XCH2CH2SH (X=H, Cl),\u201d J. Phys. Chem. 93, 577-588 (1989).<\/li>\n
  132. J. F. Stanton, W. N. Lipscomb, D. H. Magers and R. J. Bartlett, \u201cHighly correlated single-reference studies of the O3 potential surface. I. Effects of high order excitations on the equilibrium structure and harmonic force field of ozone,\u201d J. Chem. Phys. 90, 1077-1082 (1989).<\/li>\n
  133. E. A. Salter, G. W. Trucks and R. J. Bartlett, \u201cAnalytic energy derivatives in many-body methods. I. First derivatives,\u201d J. Chem. Phys. 90, 1752-1766 (1989).<\/li>\n
  134. E. A. Salter and R. J. Bartlett, \u201cAnalytic energy derivatives in many-body methods. II. Second derivatives,\u201d J. Chem. Phys. 90, 1767-1773 (1989).<\/li>\n
  135. M. Rittby, S. Pal and R. J. Bartlett, \u201cMultireference coupled-cluster method: Ionization potentials and excitation energies for ketene and diazomethane,\u201d J. Chem. Phys. 90, 3214-3320 (1989).<\/li>\n
  136. J. F. Stanton, W. N. Lipscomb, D. H. Magers and R. J. Bartlett, \u201cCorrelated studies of infrared intensities,\u201d J. Chem. Phys. 90, 3241-3249 (1989).<\/li>\n
  137. R. J. Bartlett, \u201cCoupled-cluster approach to molecular structure and spectra: A step toward predictive quantum chemistry,\u201d J. Phys. Chem. 93, 1697-1708 (1989).<\/li>\n
  138. J. F. Stanton, W. N. Lipscomb, R. J. Bartlett and M. L. McKee, \u201cElectron correlation effects on the ground-state structure and stability of triborane (9),\u201d Inorganic Chem. 28, 109-111 (1989).<\/li>\n
  139. R. J. Bartlett, S. A. Kucharski and J. Noga, \u201cAlternative coupled-cluster ans\u00e4tze II. The unitary coupled-cluster method,\u201d Chem. Phys. Lett. 155, 133-140 (1989).<\/li>\n
  140. J. Noga, S. A. Kucharski and R. J. Bartlett, \u201cA coupled-cluster method that includes connected quadruple excitations,\u201d J. Chem. Phys. 90, 3399-3400 (1989).<\/li>\n
  141. J. D. Watts, G. W. Trucks and R. J. Bartlett, \u201cThe unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method,\u201d Chem. Phys. Lett. 157, 359-366 (1989).<\/li>\n
  142. C. P. Sosa, G. W. Trucks, G.D. Purvis III and R. J. Bartlett, \u201cAn application of the SCF, MBPT and CC correlated densities: A graphical display along the potential energy surface of CH4 \u00aeCH3+ H,\u201d J. Mol. Graphics 7, 28-35 (1989).<\/li>\n
  143. J. D. Watts, M. Rittby and R. J. Bartlett, \u201cCalculation of molecular ionization potentials using single- and multireference coupled-cluster methods. Application to methyleneamine, CH2NH and methylenephosphine, CH2PH. J. Am.Chem. Soc. 111, 4155-4160 (1989).<\/li>\n
  144. Les, L. Adamowicz and R. J. Bartlett, \u201cRelative stability of cytosine tautomers with the coupled cluster method and first-order correlation orbitals,\u201d J. Phys. Chem. 93, 4001-4005 (1989).<\/li>\n
  145. S. A. Kucharski, J. Noga and R. J. Bartlett, \u201cFifth-order many-body perturbation theory for molecular correlation energies,\u201d J. Chem. Phys. 90, 7282-7290 (1989).<\/li>\n
  146. M. S. Gordon, K. K. Baldridge, D. E. Bernholdt and R. J. Bartlett, \u201cThe transition state and barrier heights for the reaction O(3P) + HCl \u00ae OH + Cl,\u201d Chem. Phys. Lett. 158, 189-192 (1989).<\/li>\n
  147. J. F. Stanton, W. N. Lipscomb and R. J. Bartlett, \u201cEarly stages of diborane pyrolysis: A computational study,\u201d J. Am. Chem. Soc. 111, 5165-5173 (1989).<\/li>\n
  148. S. A. Kucharski and R. J. Bartlett, \u201cCoupled-cluster methods that include connected quadruple excitations, T4: CCSDTQ-1 and Q(CCSDT),\u201d Chem. Phys. Lett. 158, 550-555 (1989).<\/li>\n
  149. T. Pluta, R. J. Bartlett and L. Adamowicz, \u201cMetastable He2- and its autodetachment spectra: An accurate coupled-cluster study,\u201d Phys. Rev. A 40, 2253-2259 (1989).<\/li>\n
  150. C. P. Sosa, J. Geertsen, G. W. Trucks, R. J. Bartlett and J. A. Franz, \u201cSelection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of H2O,\u201d Chem. Phys. Lett. 159, 148-154 (1989).<\/li>\n
  151. J. F. Stanton, W. N. Lipscomb and R. J. Bartlett, \u201cA theoretical investigation of the structure and properties of BH5,\u201d J. Am. Chem. Soc. 111, 5173-5180 (1989).<\/li>\n
  152. H. Magers, W. N. Lipscomb, R. J. Bartlett and J. F. Stanton, \u201cThe equilbrium structure and harmonic vibrational frequencies of ozone: Coupled cluster results including triple excitations,\u201d J. Chem. Phys. 91, 1945-1947 (1989).<\/li>\n
  153. L. Meissner and R. J. Bartlett, \u201cThe general model space effective Hamiltonian in order-for-order expansion,\u201d J. Chem. Phys. 91, 4800-4808 (1989).<\/li>\n
  154. L. Meissner, S. A. Kucharski and R. J. Bartlett, \u201cA multireference coupled-cluster method for special classes of incomplete model spaces,\u201d J. Chem. Phys. 91, 6187-6194 (1989).<\/li>\n
  155. S. Pal, M. Rittby and R. J. Bartlett, \u201cMulti-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations,\u201d Chem. Phys. Lett. 160, 212-218 (1989).<\/li>\n
  156. J. S. Kwiatkowski, K. Kubulat, W. B. Person, R. J. Bartlett and J. Leszczynski, \u201cThe quantitative prediction and interpretation of the vibrational spectra of organophosphorus compounds Part II. Methylphosphonic difluoride CH3(PO)F2, methylphosphonothioic difluoride CH3(PS)F2 and methylphosphonofluoridic acid CH3(PO)FOH,\u201d J. Mol. Structure 198, 187-203 (1989).<\/li>\n
  157. J. F. Stanton, R. J. Bartlett, D. H. Magers and W. N. Lipscomb, \u201cHighly correlated single reference studies of the O3 potential surface. Dissociation and atomization energies,\u201d Chem. Phys. Lett. 163, 333-338 (1989).<\/li>\n
  158. J. Geertsen, M. Rittby and R. J. Bartlett, \u201cThe equation-of-motion coupled-cluster method: Excitation energies of Be and CO,\u201d Chem. Phys. Lett. 164, 57-62 (1989).<\/li>\n
  159. J. D. Watts, G. W. Trucks and R. J. Bartlett, \u201cCoupled-cluster, unitary coupled-cluster and MBPT(4) open-shell analytical gradient methods,\u201d Chem. Phys. Lett. 164, 502-508 (1989).<\/li>\n
  160. G. Fitzgerald and R. J. Bartlett, \u201cOptimum structures and vibrational frequencies of (SiC) 2 clusters,\u201d Int. J. Quantum Chem. 38, 121-128 (1990).<\/li>\n
  161. W. Kroto, G. Y. Matti, R. J. Suffolk, J. D. Watts, M. Rittby and R. J. Bartlett, \u201cPhotoelectron spectroscopic and theoretical study of ketene imine, CH2=C=NH and ketene N-methylimine, CH2=C=NCH3,\u201d J. Am. Chem. Soc. 112, 3779-3784 (1990).<\/li>\n
  162. L. Meissner and R. J. Bartlett, \u201cA general model-space coupled-cluster method using a Hilbert-space approach,\u201d J. Chem. Phys. 92, 561-567 (1990).<\/li>\n
  163. L. Meissner, S. A. Kucharski and R. J. Bartlett, \u201cExcitation energies with multireference many-body perturbation theory,\u201d J. Chem. Phys. 93, 1847-1856 (1990).<\/li>\n
  164. S. Zarrabian, W. D. Laidig and R. J. Bartlett, \u201cConvergence properties of multireference many-body perturbation theory,\u201d Phys. Rev. A. 41, 4711-4720 (1990).<\/li>\n
  165. R. J. Bartlett, J. D. Watts, S. A. Kucharski and J. Noga, \u201cNon-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods,\u201d Chem. Phys. Lett. 165, 513-522 (1990). Erratum: Chem. Phys. Lett. 167, 609 (1990).<\/li>\n
  166. J. D. Watts and R. J. Bartlett, \u201cThe coupled-cluster single, double and triple excitation model for open-shell single reference functions,\u201d J. Chem. Phys. 93, 6104-6105 (1990).<\/li>\n
  167. H. Sekino and R. J. Bartlett, \u201cRelativistic coupled cluster calculations on neutral and highly ionized atoms,\u201d Int. J. Quantum Chem. S24, 241-244 (1990).<\/li>\n
  168. J. D. Watts, I. Cernusak, J. Noga, R. J. Bartlett, C.W. Bauschlicher, Jr., T. J. Lee, A. P. Rendell, and P. R. Taylor, \u201cTriple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3,\u201d J. Chem. Phys. 93, 8875-8880 (1990).<\/li>\n
  169. J. F. Stanton, J. D. Watts and R. J. Bartlett, \u201cHarmonic vibrational frequencies and infrared intensities from analytic fourth-order many-body perturbation theory gradients,\u201d J. Chem. Phys. 94, 404-413(1991).<\/li>\n
  170. H. Sekino and R. J. Bartlett, \u201cHyperpolarizabilities of molecules with frequency dependence and electron correlation,\u201d J. Chem. Phys. 94, 3665-3669 (1991).<\/li>\n
  171. J. F. Stanton, J. Gauss and R. J. Bartlett, \u201cPotential nonrigidity of the NO3 radical.\u201d J. Chem. Phys. 94, 4084-4087 (1991).<\/li>\n
  172. J. D. Watts, J. F. Stanton, J. Gauss and R. J. Bartlett, \u201cA coupled-cluster study of the ground state of \u00a0C3+,\u201d J. Chem. Phys. 94, 4320-4327 (1991).<\/li>\n
  173. J. F. Stanton, J. Gauss, J. D. Watts and R. J. Bartlett, \u201cA direct product decomposition approach for symmetry exploitation in many-body methods. I. Energy calculations,\u201d J. Chem. Phys. 94, 4334-4345 (1991).<\/li>\n
  174. Y. M. Hamrick, R. J. Van Zee, J. T. Godbout, W. Weltner Jr., W. J. Lauderdale, J. F. Stanton and R. J. Bartlett, \u201cThe BCO Molecule,\u201d J. Phys. Chem. 95, 2840-2844 (1991). Erratum: J. Phys. Chem. 95, 5366 (1991).<\/li>\n
  175. J. D. Watts, I. Cernusak and R. J. Bartlett, \u201cA coupled-cluster study of the photoelectron spectra of C4-,\u201d Chem. Phys. Lett. 178, 259-265 (1991).<\/li>\n
  176. J. D. Watts, J. F. Stanton and R. J. Bartlett, \u201cA benchmark coupled-cluster single, double and triple excitation (CCSDT) study of the structure and harmonic vibrational frequencies of the ozone molecule,\u201d Chem. Phys. Lett. 178, 471-474 (1991).<\/li>\n
  177. L. Meissner and R. J. Bartlett, \u201cTransformation of the Hamiltonian in excitation energy calculations: Comparison between Fock-space multireference coupled-cluster and equation-of-motion coupled-cluster methods,\u201d J. Chem. Phys. 94, 6670-6676 (1991).<\/li>\n
  178. J. F. Stanton, C. M. L. Rittby, R. J. Bartlett and D.W. Toohey, \u201cLow-lying isomers of the chlorine oxide dimer: A theoretical study,\u201d J. Phys. Chem. 95, 2107-2110 (1991).<\/li>\n
  179. S. A. Kucharski and R. J. Bartlett, \u201cStructure and decomposition path of the HIF radical,\u201d J. Chem. Phys. 95, 433-440 (1991).<\/li>\n
  180. R. E. Brown, Q. Zhang and R. J. Bartlett, \u201cAb initio studies on the hydrogen-bonded complexes between hydrogen fluoride and hydroxylamine,\u201d J. Am. Chem. Soc. 113, 5248-5253 (1991).<\/li>\n
  181. J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts and R. J. Bartlett, \u201cAnalytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree-Fock (ROHF) reference functions,\u201d Chem. Phys. Lett. 182, 207-215 (1991).<\/li>\n
  182. Balkova, S. A. Kucharski and R. J. Bartlett, \u201cThe multi-reference Hilbert space coupled-cluster study of the Li2 molecule. Application in a complete model space,\u201d Chem. Phys. Lett. 182, 511-518 (1991).<\/li>\n
  183. J. Gauss, J. F. Stanton and R. J. Bartlett, \u201cCoupled-cluster open-shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations,\u201d J. Chem. Phys. 95, 2623-2638 (1991).<\/li>\n
  184. J. Gauss, J. F. Stanton and R. J. Bartlett, \u201cAnalytic evaluation of energy gradients at the coupled-cluster singles and doubles level using quasi-restricted Hartree-Fock open-shell reference functions,\u201d J. Chem. Phys. 95, 2639-2645 (1991).<\/li>\n
  185. Balkova, S. A. Kucharski, L. Meissner and R. J. Bartlett, \u201cThe multireference coupled-cluster method in Hilbert space: An incomplete model space application to the LiH molecule,\u201d J. Chem. Phys. 95, 4311-4316 (1991).<\/li>\n
  186. Balkova, S. A. Kucharski, L. Meissner and R. J. Bartlett, \u201cA Hilbert space multi-reference coupled-cluster study of the H4 model system,\u201d Theor. Chim. Acta 80, 335-348 (1991).<\/li>\n
  187. R. J. Bartlett, \u201cCoupled-cluster theory in atomic physics and quantum chemistry,\u201d Theor. Chim. Acta 80, 71-79 (1991).<\/li>\n
  188. S. A. Kucharski, A. Balkova and R. J. Bartlett, \u201cPerformance of single-reference coupled-cluster methods for quasidegenerate problems: The H4 model,\u201d Theor. Chim. Acta 80, 321-334 (1991).<\/li>\n
  189. S. A. Kucharski and R. J. Bartlett, \u201cRecursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple and quadruple excitation equations,\u201d Theor. Chim. Acta 80, 387-405 (1991).<\/li>\n
  190. M. L. Rittby and R. J. Bartlett, \u201cMultireference coupled cluster theory in Fock space with an application to s-tetrazine,\u201d Theor. Chim. Acta 80, 469-482 (1991).<\/li>\n
  191. J. D. Watts and R. J. Bartlett, \u201cA coupled-cluster study of inversion symmetry breaking in the F2+ molecular ion,\u201d J. Chem. Phys. 95, 6652-6657 (1991).<\/li>\n
  192. K. F. Ferris, J. A. Franz, C. P. Sosa and R. J. Bartlett, \u201cTheoretical investigation of the relative stabilities of singlet and triplet disulfides,\u201d Chem. Phys. Lett. 185, 251-255 (1991).<\/li>\n
  193. W. J. Lauderdale, J. F. Stanton. J. Gauss, J. D. Watts and R. J. Bartlett, \u201cMany-body perturbation theory with a restricted open-shell Hartree-Fock reference,\u201d Chem. Phys. Lett. 187, 21-28 (1991).<\/li>\n
  194. S. A. Kucharski and R. J. Bartlett, \u201cHilbert space multireference coupled-cluster methods. I. The single and double excitation model,\u201d J. Chem. Phys. 95, 8227-8238 (1991).<\/li>\n
  195. K. F. Ferris, J. A. Franz, C. P. Sosa and R. J. Bartlett, \u201cAlkyl radical displacement reactions at sulfur: On the question of intermediacy in alkylsulfuranyl radicals,\u201d J. Org. Chem. 57, 777-778 (1992).<\/li>\n
  196. W. J. Lauderdale, J. F. Stanton and R. J. Bartlett, \u201cStability and energetics of metastable molecules: tetraazatetrahedrane (N4), hexaazabenzene (N6), and octaazacubane (N8),\u201d J. Phys. Chem. 96, 1173-1178 (1992).<\/li>\n
  197. J. D. Watts and R. J. Bartlett, \u201cThe nature of monocyclic C10. A theoretical investigation using coupled-cluster methods,\u201d Chem. Phys. Lett. 190, 19-24 (1992).<\/li>\n
  198. H. Sekino and R. J. Bartlett, \u201cNew algorithm for high-order time-dependent Hartree-Fock theory for nonlinear optical properties,\u201d Int. J. Quantum Chem. 43, 119-134 (1992).<\/li>\n
  199. J. D. Watts and R. J. Bartlett, \u201cCoupled-cluster calculations on the C2 molecule and the C2+ and C2- molecular ions,\u201d J. Chem. Phys. 96, 6073-6084 (1992).<\/li>\n
  200. Balkova and R. J. Bartlett, \u201cCoupled-cluster method for open-shell singlet states,\u201d Chem. Phys. Lett. 193, 364-372 (1992).<\/li>\n
  201. M. Barysz, M. Rittby and R. J. Bartlett, \u201cFock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone,\u201d Chem. Phys. Lett. 193, 373-379 (1992).<\/li>\n
  202. P. G. Szalay, J. F. Stanton and R. J. Bartlett, \u201cA systematic coupled-cluster investigation of structure and vibrational frequencies of the lowest electronic states of ketenyl radical,\u201d Chem. Phys. Lett. 193, 573-579 (1992).<\/li>\n
  203. J. F. Stanton, J. Gauss, R. J. Bartlett, T. Helgaker, P.J\u00f8rgensen and H. J. A. Jensen, \u201cInterconversion of diborane (4) isomers,\u201d J. Chem. Phys. 97, 1211-1216 (1992).<\/li>\n
  204. J. F. Stanton, J. Gauss and R. J. Bartlett, \u201cAnalytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree-Fock reference functions,\u201d Chem. Phys. Lett. 195, 194-199 (1992).<\/li>\n
  205. J. D. Watts and R. J. Bartlett, \u201cA theoretical study of linear carbon cluster monoanions, Cn- and dianions, Cn2- (n = 2\u201310),\u201d J. Chem. Phys. 97, 3445-3457 (1992).<\/li>\n
  206. S. A. Kucharski and R. J. Bartlett, \u201cThe coupled-cluster single, double, triple and quadruple excitation method,\u201d J. Chem. Phys. 97, 4282-4288 (1992).<\/li>\n
  207. S. A. Kucharski, A. Balkova, P. G. Szalay and R. J. Bartlett, \u201cHilbert space multireference coupled-cluster methods. II. A model study on H8,\u201d J. Chem. Phys. 97, 4289-4300 (1992).<\/li>\n
  208. J. F. Stanton, J. Gauss and R. J. Bartlett, \u201cOn the choice of orbitals for symmetry breaking problems with application to NO3,\u201d J. Chem. Phys. 97, 5554-5559 (1992).<\/li>\n
  209. Cernusak, S. Beck and R. J. Bartlett, \u201cPotential energy surface of borazirene (HCNBH),\u201d J. Phys. Chem. (Communication) 96, 10284-10289 (1992).<\/li>\n
  210. K. F. Ferris and R. J. Bartlett, \u201cHydrogen pentazole: Does it exist?\u201d J. Am. Chem. Soc. (Communication) 114, 8302-8303 (1992).<\/li>\n
  211. P. G. Szalay and R. J. Bartlett, \u201cAlternative ans\u00e4tze in coupled-cluster theory IV. Comparison for the two electron problem and the role of exclusion principle violating (EPV) terms,\u201d Int. J. Quantum Chem. S26, 85-106 (1992).<\/li>\n
  212. J. F. Stanton, R. J. Bartlett and C. M. L. Rittby, \u201cFock space multireference coupled-cluster theory for general single determinant reference functions,\u201d J. Chem. Phys. 97, 5560-5567 (1992).<\/li>\n
  213. M. Urban, R. J. Bartlett and S. A. Alexander, \u201cBasis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results,\u201d Int. J. Quantum Chem. S26, 271-290 (1992).<\/li>\n
  214. S. A. Kucharski and R. J. Bartlett, \u201cCoupled-cluster method for an incomplete model space,\u201d Int. J. Quantum Chem. S26, 107-115 (1992).<\/li>\n
  215. W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts and R. J. Bartlett, \u201cRestricted open-shell Hartree-Fock-based many-body perturbation theory: Theory and application of energy and gradient calculations,\u201d J. Chem. Phys. 97, 6606-6620 (1992).<\/li>\n
  216. J. Gauss, J. F. Stanton and R. J. Bartlett, \u201cAnalytic restricted open-shell Hartree-Fock-many-body perturbation theory (2) second derivatives,\u201d J. Chem. Phys. 97, 7825-7828 (1992).<\/li>\n
  217. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale and R. J. Bartlett, \u201cThe Aces II program system,\u201d Int. J. Quantum Chem. S26, 879-894 (1992).<\/li>\n
  218. J. D. Watts, J. Gauss and R. J. Bartlett, \u201cOpen-shell analytical energy gradients, for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T), and QCISD(T),\u201d Chem. Phys. Lett. 200, 1-7 (1992).<\/li>\n
  219. Cernusak, M. Urban, P. Ertl and R. J. Bartlett, \u201cC2H4B2N2: A prediction of ring and chain compounds,\u201d J. Am. Chem. Soc. (Communication) 114, 10955-10956 (1992).<\/li>\n
  220. J. D. Watts, J. Gauss, J. F. Stanton and R. J. Bartlett, \u201cLinear and cyclic isomers of C4. A theoretical study with coupled-cluster methods and large basis sets,\u201d J. Chem. Phys. 97, 8372-8381 (1992).<\/li>\n
  221. P. Neogrady, I. Cernusak, M. Urban and R. J. Bartlett, \u201cThe isomerization of cyanoborate HNCBH3\u00aeHCNBH3,\u201d Theochem 258, 261-269 (1992).<\/li>\n
  222. H. Sekino and R. J. Bartlett, \u201cMolecular hyperpolarizabilities,\u201d J. Chem. Phys. 98, 3022-3037 (1993).<\/li>\n
  223. J.F. Stanton and R. J. Bartlett, \u201cThe equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties,\u201d J. Chem. Phys. 98, 7029-7039 (1993).<\/li>\n
  224. S. A. Kucharski and R. J. Bartlett, \u201cCoupled-cluster methods correct through sixth order,\u201d Chem. Phys. Lett. 206, 574-583 (1993).<\/li>\n
  225. D. Comeau and R. J. Bartlett, \u201cThe equation-of-motion coupled-cluster method: Applications to open- and closed-shell reference states,\u201d Chem. Phys. Lett. 207, 414-423 (1993).<\/li>\n
  226. T. R. Burkholder, L. Andrews and R. J. Bartlett, \u201cReaction of boron atoms with carbon dioxide. Matrix and ab initio calculated infrared spectra of OBCO,\u201d J. Phys. Chem. 97, 3500-3503 (1993).<\/li>\n
  227. J. D. Watts, J. Gauss and R. J. Bartlett, \u201cCoupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients,\u201d J. Chem. Phys. 98, 8718-8733 (1993).<\/li>\n
  228. J. F. Stanton and R. J. Bartlett, \u201cDoes chlorine peroxide exhibit a strong ultraviolet absorption near 250 nm?\u201d J. Chem. Phys. 98, 9335-9339 (1993).<\/li>\n
  229. D. Cremer, J. Gauss, E. Kraka, J. F. Stanton, R. J. Bartlett, \u201cA CCSD(T) investigation of carbonyl oxide and dioxirane. equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies,\u201d Chem. Phys. Lett. 209, 547-556 (1993).<\/li>\n
  230. S. R. Gwaltney and R. J. Bartlett, \u201cComment on: The relation between intensity and dipole moment for bending modes in linear molecules,\u201d J. Chem. Phys. 99, 3151-3152 (1993).<\/li>\n
  231. L. Meissner, A. Balkova and R. J. Bartlett, \u201cMultiple solutions of the single-reference coupled-cluster method,\u201d Chem. Phys. Lett. 212,\u201d 177-184 (1993).<\/li>\n
  232. J. F. Stanton and R. J. Bartlett, \u201cA coupled-cluster based effective Hamiltonian method for dynamic electric polarizabilities,\u201d J. Chem. Phys. 99, 5178-5183 (1993).<\/li>\n
  233. Balkov\u00e1 and R. J. Bartlett, \u201cThe two-determinant coupled-cluster method for electric properties of excited electronic states: The lowest 1B1 and 3B1 states of the water molecule,\u201d J. Chem. Phys. 99, 7907-7915 (1993).<\/li>\n
  234. P. G. Szalay and R. J. Bartlett, \u201cMulti-reference averaged quadratic coupled-cluster method: A size-extensive modification of multi-reference CI,\u201d Chem. Phys. Lett. 214, 481-488 (1993).<\/li>\n
  235. S. A. Perera and R. J. Bartlett, \u201cRelativistic effects at the correlated level: An application to interhalogens,\u201d Chem. Phys. Lett. 216, 606-612 (1993).<\/li>\n
  236. L. Meissner and R. J. Bartlett, \u201cElectron propagator theory with the ground state correlated by the coupled-cluster method,\u201d Int. J. Quantum Chem. S27, 67-80 (1993).<\/li>\n
  237. J. D. Watts and R. J. Bartlett, \u201cTriple excitations in coupled-cluster theory: Energies and analytical derivatives,\u201d Int. J. Quantum Chem. S27, 51-66 (1993).<\/li>\n
  238. S. A. Perera, J. D. Watts and R. J. Bartlett, \u201cA theoretical study of hyperfine coupling constants,\u201d J. Chem. Phys. 100, 1425-1434 (1994).<\/li>\n
  239. S. A. Perera, D. E. Bernholdt, and R. J. Bartlett, \u201cLocalized Hartree product orbitals in correlated studies of molecules,\u201d Int. J. Quantum Chem. 49, 559-573 (1994).<\/li>\n
  240. N. Oliphant and R. J. Bartlett, \u201cA systematic comparison of molecular properties using Hartree-Fock, a hybrid Hartree-Fock density-functional-theory, and coupled-cluster methods,\u201d J. Chem. Phys. 100, 6550-6561 (1994).<\/li>\n
  241. J. D. Watts and R. J. Bartlett, \u201cAccurate electron affinities of small carbon clusters,\u201d J. Chem. Phys. 101, 409-415 (1994).<\/li>\n
  242. S. A. Perera, H. Sekino and R. J. Bartlett, \u201cCoupled-cluster calculations of indirect nuclear coupling constants: The importance of non-Fermi contact contributions,\u201d J. Chem. Phys. 101, 2186-2191 (1994).<\/li>\n
  243. H. Sekino and R. J. Bartlett, \u201cNuclear coupling constants obtained by the equation-of-motion coupled cluster theory,\u201d Chem. Phys. Lett. 225, 486-493 (1994).<\/li>\n
  244. J. D. Watts and R. J. Bartlett, \u201cThe inclusion of connected triple excitations in the equation-of-motion coupled-cluster method,\u201d J. Chem. Phys. 101, 3073-3078 (1994).<\/li>\n
  245. N. Oliphant and R. J. Bartlett, \u201cTheoretical determination of charge-transfer and ligand field transition energies for FeCl4- using the EOM-CCSD method,\u201d J. Am. Chem. Soc. (Communication) 116, 4091-4092 (1994).<\/li>\n
  246. M. Urban, J. D. Watts and R. J. Bartlett, \u201cOn the accuracy of molecular properties by coupled-cluster methods for some difficult examples: oxygen atom, iron atom, and cyano radical,\u201d Int. J. Quantum Chem. 52, 211-225 (1994).<\/li>\n
  247. J. D. Watts and R. J. Bartlett, \u201cCoupled-cluster singles, doubles and triples calculations with Hartree-Fock and Brueckner orbital reference determinants. A comparative study,\u201d Int. J. Quantum Chem. 28, 195-203 (1994).<\/li>\n
  248. T. Pluta, J. Noga and R. J. Bartlett, \u201cDetermination of higher electric polarizability tensors from unrelaxed coupled cluster density matrix calculations of electric multipole moments,\u201d Int. J. Quantum Chem. 28, 379-393 (1994).<\/li>\n
  249. G. Szalay and R. J. Bartlett, \u201cAnalytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone,\u201d J. Chem. Phys. 101, 4936-4944 (1994).<\/li>\n
  250. H. Sekino, N. Oliphant and R. J. Bartlett,\u00a0 \u201cProperty evaluation using the Hartree-Fock-density-functional-theory method: An efficient formalism for first- and second-order properties,\u201d J. Chem. Phys. 101, 7788-7794 (1994).<\/li>\n
  251. Balkova and R. J. Bartlett, \u201cA multireference coupled-cluster study of the ground state and lowest excited states of cyclobutadiene,\u201d J. Chem. Phys. 101, 8972-8987 (1994).<\/li>\n
  252. Cernusak, M. Urban, J. F. Stanton and R. J. Bartlett, \u201cC2H4 B2N2: ab initio prediction of structure and properties of ring and chain compounds,\u201d J. Phys. Chem. 98, 8653-8659 (1994).<\/li>\n
  253. J. D. Watts and R. J. Bartlett, \u201cOn the existence of BH5,\u201d J. Amer. Chem. Soc. (Communication) 117, 825-826 (1995).<\/li>\n
  254. J. D. Watts and R. J. Bartlett, \u201cEconomical triple excitation equation-of-motion coupled-cluster methods for excitation energies,\u201d Chem. Phys. Lett., 233, 81-87 (1995).<\/li>\n
  255. M. Nooijen and R. J. Bartlett, \u201cEquation of motion coupled cluster method for electron attachment,\u201d J. Chem. Phys. 102, 3629-3647 (1995).<\/li>\n
  256. H. Sekino and R. J. Bartlett, \u201cFrequency-dependent hyperpolarizabilities in the coupled-cluster method: The Kerr effect for molecules,\u201d Chem. Phys. Lett. 234, 87-93 (1995).<\/li>\n
  257. M. Nooijen and R. J. Bartlett, \u201cDescription of core-excitation spectra by the open-shell electron-attachment equation-of-motion coupled cluster method,\u201d J. Chem. Phys. 102, 6735-6756 (1995).<\/li>\n
  258. J. D. Watts, M. Urban and R. J. Bartlett, \u201cAccurate electrical and spectroscopic properties of X 1S+ BeO from coupled-cluster methods,\u201d Theor. Chim. Acta 90, 341-355 (1995).<\/li>\n
  259. Balkova and R. J. Bartlett, \u201cOn the singlet-triplet separation in methylene: A critical comparison of single- versus two-determinant (generalized valence bond) coupled cluster theory,\u201d J. Chem. Phys. 102, 7116-7123 (1995).<\/li>\n
  260. S. A. Kucharski and R. J. Bartlett, \u201cSixth-order many-body perturbation theory for molecular calculations,\u201d Chem. Phys. Lett. 237, 264-272 (1995).<\/li>\n
  261. L. Meissner and R. J. Bartlett, \u201cA dressing for the matrix elements of the singles and doubles equation-of-motion coupled-cluster method that recovers additive separability of excitation energies,\u201d J. Chem. Phys. 102, 7490-7498 (1995).<\/li>\n
  262. P.G. Szalay, M. Nooijen and R. J. Bartlett, \u201cAlternative ans\u00e4tze in single reference coupled-cluster theory. III. A critical analysis of different methods,\u201d J. Chem. Phys. 103, 281-298 (1995).<\/li>\n
  263. S.R. Gwaltney and R. J. Bartlett \u201cAn application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone,\u201d Chem. Phys. Lett. 241, 26-32 (1995).<\/li>\n
  264. S. A. Perera, R. J. Bartlett and P. von R. Schleyer, \u201cPredicted NMR coupling constants and spectra for ethyl carbocation: A fingerprint for nonclassical hydrogen-bridged structures,\u201d J. Am. Chem. Soc. (Communication) 117, 8476-8477 (1995).<\/li>\n
  265. P.G. Szalay and R. J. Bartlett, \u201cApproximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis,\u201d J. Chem. Phys. 103, 3600-3612 (1995).<\/li>\n
  266. J.E. Del Bene, J. D. Watts and R. J. Bartlett, \u201cThe electronic absorption spectra of Cl-O-Cl and Cl-Cl-O. An ab initio EOM-CCSD(T) investigation,\u201d Chem. Phys. Lett. 246, 541-545 (1995).<\/li>\n
  267. J.A. Franz, T. Autry, D.M. Camaioni, J. Watts and R.J. Bartlett, \u201cRole of aromatic structure in pathways of hydrogen transfer and bond cleavage in coal liquification,\u201d Coal Sci. and Tech. 24, 1411-1414 (1995).<\/li>\n
  268. S. R. Gwaltney, M. Nooijen and R. J. Bartlett, \u201cSimplified methods for equation-of-motion coupled-cluster excited state calculations,\u201d Chem. Phys. Lett. 248, 189-198 (1996).<\/li>\n
  269. M. Nooijen and R. J. Bartlett, \u201cGeneral spin adaptation of open-shell coupled cluster theory,\u201d J. Chem. Phys. 104, 2652-2668, (1996).<\/li>\n
  270. S. A. Perera, M. Nooijen and R. J. Bartlett, \u201cElectron correlation effects on the theoretical calculation of nuclear magnetic resonance spin-spin coupling constants,\u201d J. Chem. Phys. 104, 3290-3305 (1996).<\/li>\n
  271. J. D. Watts, J. A. Franz, and R. J. Bartlett. \u201cRadical hydrogen transfer reactions: benchmark calculations on the C2H4…H…C2H4 transition state,\u201d Chem. Phys. Lett. 249, 496-500 (1996).<\/li>\n
  272. Korkin, A. Balkova, R. J. Bartlett, R. J. Boyd and P. von R. Schleyer, \u201cThe 28-electron tetraatomic molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN and BNO2. Challenges for computational and experimental chemistry,\u201d J. Phys. Chem. 100, 5702-5714 (1996).<\/li>\n
  273. J. Olsen, P. J\u00f8rgensen, H. Koch, A. Balkova and R. J. Bartlett, \u201cFull configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions,\u201d J. Chem. Phys. 104, (20) 8007-8015 (1996).<\/li>\n
  274. J-Q. Sun and R. J. Bartlett, \u201cSecond-order many-body perturbation-theory calculations in extended systems,\u201d J. Chem. Phys. 104, 8553-8565 (1996).<\/li>\n
  275. S. A. Perera and R. J. Bartlett, \u201cStructure and NMR spectra of the 2-norbornyl carbocation: prediction of 1J(13C13C) for the bridged, pentacoordinate carbon atom,\u201d J. Amer. Chem. Soc. (Communication) 118, 7849-7850 (1996).<\/li>\n
  276. J. D. Watts and R. J. Bartlett, \u201cIterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: The EOM-CCSDT-3 and EOM-CCSD( ) methods,\u201d Chem. Phys. Lett. 258, 581-588 (1996).<\/li>\n
  277. J-Q. Sun and R. J. Bartlett, \u201cCorrelated prediction of the photoelectron spectrum of polyethylene: explanation of XPS and UPS measurements,\u201d Phys. Rev. Lett. 77, 3669-3672 (1996).<\/li>\n
  278. J. D. Watts, S. R. Gwaltney and R. J. Bartlett, \u201cCoupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene,\u201d J. Chem. Phys. 105, 16, 6979-6988 (1996).<\/li>\n
  279. Korkin and R. J. Bartlett, \u201cTheoretical prediction of 2,4,6\u2013trinitro 1,3,5-triazine (TNTA). A new, powerful, high-energy density material?\u201d J. Am. Chem. Soc. (Communication) 118, 12244-12245 (1996).<\/li>\n
  280. G. L. Gutsev and R. J. Bartlett, \u201cA theoretical study of the valence- and dipole-bound states of the nitromethane,\u201d J. Chem. Phys. 105, 8785-8792 (1996).<\/li>\n
  281. Korkin, J. Leszczynski, and R. J. Bartlett, \u201cTheoretical ab initio study of CN2O2 structures: prediction of nitryl cyanide as a high-energy molecule,\u201d J. Phys. Chem. 100, 51, 19840-19846 (1996).<\/li>\n
  282. J. Mei, H. J. Monkhorst, and R. J. Bartlett, \u201cOn the intrinsic conductivity of polysulphur-nitride,\u201d Zeitschrift f\u00fcr. Physik. 101, 73-78 (1996).<\/li>\n
  283. P. Bracken and R. J. Bartlett, \u201cCalculation of Gaussian integrals using symbolic manipulation,\u201d Int. J. of Quant. Chem. 62, 557-570 (1997).<\/li>\n
  284. R. J. Bartlett, J. E. Del Bene, S. A. Perera, and R. P. Mattie, \u201cAmmonia: the prototypical lone pair molecule,\u201d J. Mol. Structure (Theochem) 400, 157-168 (1997). (In Benchmark Ab Initio Calculations of Small Molecules, a special issue of Theochem, C. E. Dykstra and A. J. Thakkar, eds.)<\/li>\n
  285. G. L. Gutsev and R. J. Bartlett, \u201cElectron affinity of NH: a coupled-cluster and Hartree-Fock-density-functional-theory study,\u201d Chem. Phys. Lett. 265, 12-18 (1997).<\/li>\n
  286. Korkin, A. Lowrey, J. Leszczynski, D. B. Lempert, and R. J. Bartlett, \u201cTheoretical ab initio study of CN2O3 structures: prediction of new high-energy molecules,\u201d J. Phys. Chem. A 101, 2709-2714 (1997).<\/li>\n
  287. M. Nooijen, S. A. Perera and R. J. Bartlett, \u201cPartitioned equation-of-motion coupled cluster approach to indirect nuclear spin-spin coupling constants,\u201d Chem. Phys. Lett. 266, 456-464 (1997).<\/li>\n
  288. R. Steckler, G. M. Thurman, J. D. Watts and R. J. Bartlett, \u201cAb initio direct dynamics study of OH + HCl \u00ae Cl + H2O,\u201d J. Chem. Phys. 106, 3926-3933 (1997).<\/li>\n
  289. S. A. Perera, L. M. Salemi and R. J. Bartlett, \u201cHyperfine coupling constants of organic radicals,\u201d J. Chem. Phys. 106, 4061-4066, (1997).<\/li>\n
  290. K. K. Baeck and R. J. Bartlett, \u201cAb initio study of chemical species in BCl3 plasma: structure, spectra and decomposition Paths,\u201d J. Chem. Phys. 106, 4604-4617 (1997).<\/li>\n
  291. J-Q. Sun and R. J. Bartlett, \u201cConvergence of many-body perturbation methods with lattice summations in extended systems,\u201d J. Chem. Phys. 106, 5554-5563 (1997).<\/li>\n
  292. J. E. Del Bene, J. D. Watts and R. J. Bartlett, \u201cCoupled-cluster calculations of the excitation energies of benzene and azabenzenes,\u201d J. Chem. Phys. 106, 6051-6060 (1997).<\/li>\n
  293. M. Nooijen and R. J. Bartlett, \u201cA new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory,\u201d J. Chem. Phys. 106, 6441-6448 (1997).<\/li>\n
  294. M. Nooijen and R. J. Bartlett, \u201cSimilarity transformed equation-of-motion coupled-cluster study of ionized, electron attached, and excited states of free base porphin,\u201d J. Chem. Phys. 106, 6449-6455 (1997).<\/li>\n
  295. M. Nooijen and R. J. Bartlett, \u201cAnalysis of long-range effects in many-body correlation approaches for one-dimensional periodic systems,\u201d Int. J. Quantum Chem. 63, 601-614 (1997).<\/li>\n
  296. K. K. Baeck, J. D. Watts, and R. J. Bartlett, \u201cAnalytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body perturbation theory methods: systematic study of the magnitude and trends of the effects of frozen molecular orbitals,\u201d J. Chem. Phys. 107, 3853-3863 (1997).<\/li>\n
  297. G. L. Gutsev, R. J. Bartlett, A. I. Boldyrev, and J. Simons, \u201cAdiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2,\u201d J. Chem. Phys. 107, 3867-3875 (1997).<\/li>\n
  298. G. L. Gutsev, M. Nooijen, and R. J. Bartlett, \u201cValence and excited dipole-bound states of polar diatomic anions: LiH-, LiF-, LiCl-, NaH-, NaF-, NaCl-, BeO-, and MgO-,\u201d Chem. Phys. Lett. 276, 13-19 (1997).<\/li>\n
  299. J-Q. Sun and R. J. Bartlett, \u201cMany-body perturbation theory for quasiparticle energies,\u201d J. Chem. Phys. 107, 5058-5071 (1997).<\/li>\n
  300. P. B. Rozyczko, S. A. Perera, M. Nooijen, and R. J. Bartlett, \u201cCorrelated calculations of molecular dynamic polarizabilities,\u201d J. Chem. Phys. 107, 6736-6747 (1997).<\/li>\n
  301. M. Nooijen and R. J. Bartlett, \u201cSimilarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons,\u201d J. Chem. Phys. 107, 6812-6830 (1997).<\/li>\n
  302. P. Rozyczko and R. J. Bartlett, \u201cFrequency dependent equation-of-motion coupled-cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?\u201d J. Chem. Phys. 107, 10823-10826 (1997).<\/li>\n
  303. P. Rozyczko and R.J. Bartlett, Response to \u201cComment on \u2018Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?\u201d [J. Chem. Phys. 109, 3293 (1998)], J. Chem. Phys. 109 (20), 9201-9203 (1998).<\/li>\n
  304. J.-Q. Sun and R. J. Bartlett, \u201cCorrelated vibrational frequencies of polymers. MBPT(2) for all-trans polymethinemine,\u201d J. Chem. Phys. 108, 301-307 (1998).<\/li>\n
  305. J.-Q. Sun and R. J. Bartlett, \u201cConvergence behavior of many-body perturbation theory with lattice summations in polymers,\u201d Phys. Rev. Let. 80, 349-352 (1998).<\/li>\n
  306. J. D. Watts and R. J. Bartlett, \u201cCoupled-cluster calculations of structure and vibrational frequencies of ozone: Are triple excitations enough?\u201dJ. Chem. Phys. 108, 2511-2514 (1998).<\/li>\n
  307. G. L. Gutsev, M. Nooijen and R. J. Bartlett, \u201cValence and excited states of LiH-,\u201d Phys. Rev. A 57, 1646-1651 (1998).<\/li>\n
  308. Korkin, M. Nooijen, R. J. Bartlett and K. O. Christe, \u201cTheoretical study of the bicyclic nitrogen tetroxide cation, NO4+,\u201d J. Phys. Chem. A 102, 1837-1842 (1998).<\/li>\n
  309. S.A. Kucharski and R. J. Bartlett, \u201cNoniterative energy corrections through fifth-order to the coupled cluster singles and doubles method,\u201d J. Chem. Phys. 108, 5243-5254 (1998).<\/li>\n
  310. S. A. Kucharski and R. J. Bartlett, \u201cSixth-order energy corrections with converged coupled cluster singles and doubles amplitudes,\u201d J. Chem. Phys. 108, 5255-5264 (1998).<\/li>\n
  311. G. L. Gutsev, R. J. Bartlett and R. N. Compton, \u201c Electron affinities of CO2, OCS, and CS2,\u201d J. Chem. Phys. 108, 6756-6762 (1998).<\/li>\n
  312. S. R. Gwaltney and R. J. Bartlett, \u201cCoupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis,\u201d J. Chem. Phys. 108, 6790-6798 (1998).<\/li>\n
  313. P. Rozyczko and R. J. Bartlett, \u201cThe hyperpolarizability of trans-butadiene rerevisited,\u201d J. Chem. Phys. 108, 7988-7993 (1998).<\/li>\n
  314. S. A. Kucharski and R. J. Bartlett, \u201cAn efficient way to include connected quadruple contributions into the coupled cluster method,\u201d J. Chem. Phys. 108, 9221-9226 (1998).<\/li>\n
  315. J. E. Del Bene, S. R. Gwaltney, and R. J. Bartlett, \u201cBase properties of H2CO in the excited 1n\u00aep* state,\u201d J. Phys. Chem. A 102, 5124-5127 (1998).<\/li>\n
  316. G. L. Gutsev and R. J. Bartlett, \u201cAdiabatic electron affinities of PF5 and SF6: a coupled-cluster study,\u201d Mol. Phys. 94, 121-125 (1998).<\/li>\n
  317. K. K. Baeck and R. J. Bartlett, \u201cAb initio study for the low lying electronic states of Al3 and Al3+: The photoelectron spectroscopy of Al3-,\u201d J. Chem. Phys. 109, 1334-1341 (1998).<\/li>\n
  318. G. Gutsev, P. Jena and R. J. Bartlett, \u201cElectric quadrupole moments and electron affinities of atoms from H to Cl: a coupled-cluster study,\u201d Chem. Phys. Lett. 291, 547-552 (1998).<\/li>\n
  319. G. Gutsev, P. Jena and R. J. Bartlett, “Structure and stability of BF3*F and AlF3*F superhalogens,” Chem. Phys. Lett. 292, 289-294 (1998).<\/li>\n
  320. J-Q. Sun and R. J. Bartlett, \u201cAnalytical evaluation of energy derivatives in extended systems. I. Formalism,\u201d J. Chem. Phys., J. Chem. Phys. 109, 4209-4223 (1998).<\/li>\n
  321. G. L. Gutsev and R. J. Bartlett, \u201cElectron affinity of CH3 and BH3 and the structure of their anions,\u201d Polish J. Chem. 72, 1604-1614 (1998). (Special issue of Polish Journal of Chemistry dedicated to W. Kolos, eds. B. S. Jeziorski)<\/li>\n
  322. M. Nooijen and R. J. Bartlett, \u201cElimination of Coulombic infinities through transformation of the Hamiltonian,\u201d J. Chem. Phys. 109, 8232-8240 (1998).<\/li>\n
  323. G. L. Gutsev, P. Jena, and R. J. Bartlett, \u201cTwo thermodynamically stable states in SiO\u00ad and PN\u2011,\u201d Phys. Rev. A 58, 4972-4974 (1998).<\/li>\n
  324. J. E. Del Bene, J. D. Watts and R. J. Bartlett, \u201cOn the structure and properties of NH52+: A dication with two 2-electron 3-center bonds,\u201d Int. J. Quantum Chem.70, 1003-1007 (1998).<\/li>\n
  325. S. R. Gwaltney and R. J. Bartlett, \u201cGradients for the partitioned equation-of-motion coupled-cluster method,\u201d J. Chem. Phys. 110, 62-71 (1999).<\/li>\n
  326. G. L. Gutsev, P. Jena, and R. J. Bartlett, \u201cThermodynamical stability of CH3ONO and CH3ONO-: A coupled-cluster and Hartree-Fock-density functional theory study,\u201d J. Chem. Phys. 110, 403-411 (1999).<\/li>\n
  327. G.L. Gutsev, P. Jena and R. J. Bartlett, \u201cStructure and stability of the AlX and AlX- species,\u201d J. Chem. Phys. 110, 2928-2935 (1999).<\/li>\n
  328. G. L. Gutsev, P. B. Rozyczko, R. J. Bartlett, and C. A. Weatherford, \u201cDoes N2- exist? A coupled cluster study,\u201d J. Chem. Phys. 110, 5137-5139 (1999).<\/li>\n
  329. S. Kucharski, J. D. Watts and R. J. Bartlett, \u201cGeometry and harmonic frequency of N2 with coupled cluster methods that include connected quadruple excitations,\u201d Chem. Phys. Lett. 302, 295-301 (1999).<\/li>\n
  330. D. S. Peterka, M. Ahmed, A. G. Suits, K. J. Wilson, A. Korkin, M. Nooijen, and R. J. Bartlett \u201cUnraveling the mysteries of metastable O4* ,\u201d J. Chem. Phys. 110, 6095-6098 (1999). Erratum: J. Chem. Phys. 111, 5279 (1999).<\/li>\n
  331. P. Piecuch, S. A. Kucharski and R. J. Bartlett, \u201cCoupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches,\u201d J. Chem. Phys. 110, 6103- 6122 (1999).<\/li>\n
  332. S. Kucharski and R. J. Bartlett, \u201cConnected quadruples for the frequencies of O3,\u201d Comm., J. Chem. Phys. 110, 8233-8235 (1999).<\/li>\n
  333. S. R. Gwaltney, R. J. Bartlett, and M. Nooijen, \u201cGradients for the similarity transformed equation-of-motion coupled-cluster method,\u201d J. Chem. Phys. 111, 58-64 (1999).<\/li>\n
  334. G. L. Gutsev, P. Jena and R. J. Bartlett, \u201cA search for quadrupole-bound anions. I.,\u201d J. Chem. Phys. 111, 504-511 (1999).<\/li>\n
  335. S. I. Ivanov and R. J. Bartlett, \u201cConnections between the correlation potential and the static correlation kernel for two-electron densities in high-density limit,\u201d Chem. Phys. Lett. 308, 449-455 (1999).<\/li>\n
  336. J. D. Watts and R. J. Bartlett, \u201cEquation-of-motion coupled-cluster calculations of excitation energies. The challenge of ozone,\u201d Spectrochimica Acta, Part A 55, 495-507 (1999).<\/li>\n
  337. J. E. Del Bene, S. A. Perera, and R. J. Bartlett, \u201cHydrogen bond types, binding energies, and 1H NMR chemical shifts,\u201d J. Phys.Chem. A 103, 8121-8124 (1999).<\/li>\n
  338. S. Sekusak, M. G.\u00a0 Cory, R. J. Bartlett, and A. Sabljic, \u201cDual-level direct dynamics of the hydroxyl radical reaction with ethane and haloethanes: Toward a general reaction parameter method,\u201d J. Phys. Chem. A 103, 11394-11405 (1999).<\/li>\n
  339. S. A. Perera and R. J. Bartlett, \u201cCoupled-cluster calculations of Raman intensities and their application to N4 and N5-, Chem. Phys. Lett. 314, 381-387 (1999).<\/li>\n
  340. S. Ivanov, S. Hirata, and R. J. Bartlett, \u201cExact exchange treatment for molecules in finite-basis-set Kohn-Sham theory,\u201d Phy. Rev. Lett. 83, 5455-5458 (1999).<\/li>\n
  341. S. Hirata, M. Head-Gordon, and R. J. Bartlett, \u201cConfiguration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems, J. Chem. Phys. 111, 10774-10786 (1999).<\/li>\n
  342. R. J. Bartlett, \u201cOn the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods\u201d by J. Cizek [J. Chem. Phys. 45, 4256 (1966)], Theor. Chem. Acc. 103, 273-275 (2000).<\/li>\n
  343. J. E. DelBene, S. A. Perera, and R. J. Bartlett, \u201cPredicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?,\u201d Communication, J. Am. Chem. Soc. 122, 3560-3561 (2000).<\/li>\n
  344. S. A. Perera, R. J. Bartlett, \u201cNMR spin-spin coupling constants for hydrogen bonds of [F(HF)n]-, n = 1-4, Clusters,\u201d\u00a0 Communication, J. Am. Chem. Soc. 122, 1231-1232 (2000).<\/li>\n
  345. R. J. Bartlett, “Exploding the mysteries of nitrogen,” Chemistry & Industry 4, 140-143 (2000).<\/li>\n
  346. M. Musial, S. Kucharski, and R. J. Bartlett, \u201cT5 operator in coupled cluster calculations,\u201d J. Chem. Phys. 320, 542-548 (2000).<\/li>\n
  347. S. Hirata, R. J. Bartlett, \u201cHigh-order coupled-cluster calculations through connected octuple excitations,\u201d Chem. Phys. Lett. 321, 216-224 (2000).<\/li>\n
  348. S. Hirata, R. J. Bartlett, \u201cMany-body Green\u2019s-function calculations on the electronic excited states of extended systems,\u201d J. Chem. Phys. 112, 7339-7344 (2000).<\/li>\n
  349. J. E. Del Bene, A. Perera, R. J. Bartlett, I. Alkorta, and J. Elguero, “4J(31P-31P) coupling constants through N-H+-N hydrogen bonds: A comparison of computed ab initio and experimental data,” J. Phys. Chem. A\u00a0 104, 7165-7166 (2000).<\/li>\n
  350. S. Hirata, M. Nooijen, R. J. Bartlett, \u201cHigh-order determinantal equation-of-motion coupled-cluster (EOM-CCSDT, EOM-CCSDTQ, EOM-CCSDTQP, and EOM-CCSDTQPH) calculations for electronic excited states,\u201d Chem. Phys. Lett.\u00a0 326, 255-262 (2000).<\/li>\n
  351. S. Sekusak, P. Piecuch, R. J. Bartlett, M.G. Cory, \u201cA general reaction path dual-level direct dynamics calculation of the reaction of hydroxyl radical with dimethyl sulfide,\u201d J. Phys. Chem. A 104, 8779-8786 (2000).<\/li>\n
  352. S. Hirata, M. Nooijen, and R. J. Bartlett, \u201cHigh-order determinantal equation-of-motion coupled cluster calculations for ionized and electron-attached states,\u201d Chem. Phys. Lett. 328, 459-468 (2000).<\/li>\n
  353. J. E. DelBene and R. J. Bartlett, \u201cN-N Spin-Spin coupling constants [2hJ(15N-15N)] across N-H—N hydrogen bonds in neutral complexes: To what extent does the bonding at the nitrogens influence 2hJN-N?,\u201d Communication, J. Am. Chem. Soc. 122, 10480-10481 (2000).<\/li>\n
  354. S. A. Kucharski, M. Kolaski, and R. J. Bartlett, \u201cToward the limits of predictive electronic structure theory? Connected quadruple excitations for large basis set calculations,\u201d J. Chem. Phys. 114, 692-700 (2001).<\/li>\n
  355. S. Ivanov and R. J. Bartlett, \u201cAn exact second-order expression for the density functional theory correlational potential for molecules,\u201d J. Chem. Phys. 114, 1952-1955 (2001).<\/li>\n
  356. J. E. DelBene, S. A. Perera, and R. J. Bartlett, \u201cWhat parameters determine N-N and O-O coupling constants (2hJx-x) across X-H+-X hydrogen bonds?\u201d J. Phys. Chem. A 105, 930-934 (2001).<\/li>\n
  357. K. Runge, M.G. Cory, and R. J. Bartlett, “The calculation of thermal rate constants for gas phase reactions: A semi-classical flux-flux autocorrelation function (QCFFAF) approach,” J. Chem. Phys. 114, 5141-5148 (2001).<\/li>\n
  358. M. Tobita and R. J. Bartlett, “Structure and stability of N6 isomers and their spectroscopic characteristics,” J. Phys., Chem. A 105, 4107-4113 (2001).<\/li>\n
  359. T. M. Henderson, K. Runge, and R. J. Bartlett, “Electron correlation in artificial atoms,” Chem. Phys. Lett. 337, 138-142 (2001).<\/li>\n
  360. M. Tobita, S. Hirata, and R. J. Bartlett, “A crystalline orbital study of polydiacetylenes,” J. Chem. Phys. 114, 9130-9141 (2001).<\/li>\n
  361. S. Fau and R. J. Bartlett, “Possible products of the end-on-addition of \u00a0to ,\u201d J. Phys. Chem. A 105, 4096-4106 (2001).<\/li>\n
  362. L. Meissner and R. J. Bartlett, ” A new approach to the problem of noniterative corrections within the coupled-cluster framework,” J. Chem. Phys. 115, 50-61 (2001).<\/li>\n
  363. S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke and J. D. Talman, “Can optimized effective potentials be determined uniquely?” J. Chem. Phys. 115, 1635-1649 (2001).<\/li>\n
  364. Y. Hsiao, K. Runge, M.G. Cory, and R. J. Bartlett, “Direct molecular dynamics using quantum chemical hamiltonians: C60 impact on a passive surface,” J. Phys. Chem. 105, 7004-7010 (2001).<\/li>\n
  365. K. J. Wilson, S. A. Perera and R. J. Bartlett, \u201cStabilization of the pseudo-benzene N6 ring with oxygen,\u201d J. Phys. Chem. A 105, 7693-7699 (2001).<\/li>\n
  366. M. Musial, S. Kucharski, and R. J. Bartlett, \u201cCoupled cluster study of the triple bond,\u201d Special Issue of THEOCHEM in honor of Josef Paldus, J. Mol Structure 547, 269-278 (2001).<\/li>\n
  367. S. A. Perera and R. J. Bartlett, \u201cA correlated ab initio study of Karplus relations for model peptides,\u201d J. Mag. Res. 39, S183-S189 (2001).<\/li>\n
  368. S. Hirata, I. Grabowski, M. Tobita and R. J. Bartlett, “Highly accurate treatment of electron correlation in polymers:\u00a0 Coupled-cluster and many-body perturbation theories,” Chem. Phys. Lett. 345, 475-480 (2001).<\/li>\n
  369. S. Hirata, M. Nooijen, I. Grabowski and R.J. Bartlett, \u201cPerturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis,\u201d J. Chem. Phys. 114, 3919-3928 (2001). Erratum: J. Chem. Phys. 115 (8), 3967-3968 (2001).<\/li>\n
  370. S. Kucharski, M. Wloch, M. Musial and R.J. Bartlett, \u201cCoupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method,\u201d J. Chem. Phys. 115, 8263-8266 (2001).<\/li>\n
  371. J. E. Del Bene, M. J. T. Jordan, S. A. Perera and R. J. Bartlett, \u201cVibrational effects on F-F spin-spin coupling constants (2hJF-F) in FHF-1 and FDF-1,\u201d J. Phys. Chem. A 105, 8399-8402 (2001).<\/li>\n
  372. J. E. Del Bene, S. A. Perera, and R. J. Bartlett, “15N-15N spin coupling constants across N-H-N and N-H+-N hydrogen bonds: Can coupling constants provide reliable estimates of N-N distances in biomolecules?” Mag. Res. In Chem. 39, S109-S1114 (2001).<\/li>\n
  373. S. Ivanov, S. Hirata and R. J. Bartlett, “Finite-basis-set optimized effective potential exchange-only method,” J. Chem. Phys. 116, 1269-1276 (2002).<\/li>\n
  374. J. Szczepanski, J. Banisaukas, M. Vala, S. Hirata, R.J. Bartlett, and M. Head Gordon, \u201cVibrational and electronic spectroscopy of the fluorene cation,\u201d J. Phys. Chem. A 106, 63-73 (2002).<\/li>\n
  375. Grabowski, S. Hirata, S. Ivanov and R.J. Bartlett, \u201cAb initio density functional theory: OEP-MBPT(2) \u2013 a new orbital-dependent correlation functional,\u201d J. Chem. Phys. 116, 4415-4425 (2002).<\/li>\n
  376. A.D. Yau, S.A. Perera, and R.J. Bartlett, \u201cVertical ionization potentials of ethylene: the right answer for the right reason,\u201d Mol. Phys. 100, 835-842 (2002).<\/li>\n
  377. S. Hirata, S. Ivanov, I. Grabowski, and R.J. Bartlett, \u201cTime-dependent density functional theory employing optimized effective potentials,\u201d J. Chem. Phys. 116, 6468-6481 (2002).<\/li>\n
  378. J. E. Del Bene, S. A. Perera and R. J. Bartlett, \u201cOne-bond (1d J(H-H) ) and three-bond (2d J(X-M) \u00a0) spin-spin coupling constants across X-H\u2026H-M dihydrogen bonds,\u201d J. Phys. Chem. A 106, 9331-9337 (2002).<\/li>\n
  379. M. Musial, S. Kucharski and R. J. Bartlett, \u201cDiagrammatic structure of the general coupled cluster equations,\u201d Mol. Phys. 100, 1867-1872 (2002).<\/li>\n
  380. Beste, K. Runge and R. J. Bartlett, \u201cEnsuring n-representability: Coleman\u2019s algorithm,\u201d Chem. Phys. Lett. 355, 263-269 (2002).<\/li>\n
  381. J. E. Del Bene, R. J. Bartlett and J. Elguero, \u201cInterpreting 2h J(F,N) , 1hJ(H,N), and 1J(F,H) in the hydrogen-bonded FH-collidine complex,\u201d Mag. Reson. Chem. 40, 767-771 (2002).<\/li>\n
  382. M. Musial, S. A. Kucharski and R. J. Bartlett, \u201cFormulation and implementation of the full coupled-cluster method through pentuple excitations,\u201d J. Chem. Phys. 116, 4382-4388 (2002).<\/li>\n
  383. Beste and R. J. Bartlett, \u201cThe electronic structure of SiO3: A problematic example for coupled cluster methods,\u201d Chem. Phys. Lett. 366, 100-108 (2002).<\/li>\n
  384. S. Fau, K. Wilson and R. J. Bartlett, \u201cOn the stability of N5+N5-,\u201d J. Phys. Chem. A 106, 4639-4644 (2002). Erratum: J. Chem. Phys. A 108, 236 (2004).<\/li>\n
  385. R. J. Bartlett, \u201cTo Multireference or Not to Multireference: That is the Question?\u201d Int. J. Mol. Sci. 3, 579-603 (2002).<\/li>\n
  386. J. Del Bene, S.A. Perera, R.J. Bartlett, J. Elguero, I. Alkorta, C. Lopez-Leonardo, and M. Alajarin, \u201c3hJ(15N-31P) Spin-spin coupling constants across N-H—O-P hydrogen bonds,\u201d J. Am. Chem. Soc. 124, 6393-6397 (2002).<\/li>\n
  387. 387.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 N. Flocke and R. J. Bartlett, \u201cLocalized correlation treatment using natural bond orbitals,\u201d Chem. Phys. Lett. 367, 80-89 (2003).<\/li>\n
  388. M. Musial, S. A. Kucharski and R. J. Bartlett, \u201cEquation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT,\u201d J. Chem. Phys. 118, 1128-1136\u00a0\u00a0 (2003).<\/li>\n
  389. R. Podeszwa and R.J. Bartlett, \u201cCrystal orbital study of polycarbonyl\u201d, Int. J. Quant. Chem. 95, 638-642 (2003).<\/li>\n
  390. T.M. Henderson, K. Runge and R.J. Bartlett, \u201cExcited states in artificial atoms via the equation-of-motion coupled cluster theory,\u201d Phys. Rev. B 67, 045320\/1-045320\/8 (2003).<\/li>\n
  391. J.E. Del Bene, S.A. Perera and R.J. Bartlett, \u201cTwo-bond F19-N15 spin-spin coupling constants (2HJN-F) across N-H+\u2022\u2022F hydrogen bonds,\u201d J. Chem. Phys. A 107, 3121-3125 (2003).<\/li>\n
  392. J.E. Del Bene, S.A. Perera and R.J. Bartlett, \u201cTwo-bond N15-F19 spin-spin coupling constants (2hJN-F) across N-H+\u2022\u2022F hydrogen bonds,\u201d J. Phys. Chem. A 107, 3126-3131 (2003).<\/li>\n
  393. J.E. Del Bene, S.A. Perera and R.J. Bartlett, \u201cTwo-bond C13-N15 spin-spin coupling constants (2hJC-N) across C-H-N hydrogen bonds,\u201d J. Phys. Chem. A 107, 3222-3227 (2003).<\/li>\n
  394. J. E. Del Bene, K. Runge and R.J. Bartlett, \u201cA quantum chemical mechanism for the water-initiated decomposition of silica,\u201d Comp. Mater. Sci. 27, 102-108 (2003).<\/li>\n
  395. C.E. Taylor, M.G. Cory, R.J. Bartlett and W. Thiel, \u201cThe transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces,\u201c Comp. Mater. Sci.\u00a0 27,\u00a0 204-211 (2003).<\/li>\n
  396. S. Ivanov, S. Hirata, I. Grabowski and R.J. Bartlett, \u201cConnections between second-order Goerling-Levy and many-body perturbation approaches in density functional theory,\u201d J. Chem. Phys. 118, 461-470 (2003).<\/li>\n
  397. N. Flocke and R.J. Bartlett, \u201cCorrelation energy estimates in periodic extended systems using the localized natural bond orbital coupled cluster approach,\u201d J. Chem. Phys. 118, 5326-5334 (2003).<\/li>\n
  398. M. Tobita, S. Hirata and R.J. Bartlett, \u201cThe analytical energy gradient scheme in the Gaussian based Hartree-Fock and density functional theory for two-dimensional systems using the fast multipole method,\u201d J. Chem. Phys. 118, 5776-5792 (2003).<\/li>\n
  399. S. Fau and R.J. Bartlett, \u201cGaussian basis sets for highly accurate calculations of isotropic hyperfine coupling constants at hydrogen,\u201d J. Phys. Chem. A 107, 6648-6655 (2003).<\/li>\n
  400. Afaf al Derzi, S. Fau and R.J. Bartlett, \u201cA benchmark study of isotropic hyperfine coupling constants for hydrogen: influence of geometry, correlation method, and basis set,\u201d J. Phys. Chem. A 107, 6656-6667 (2003).<\/li>\n
  401. M. Musial and R.J. Bartlett, \u201cEquation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT,\u201d J. Chem. Phys. 119, 1901-1908 (2003).<\/li>\n
  402. T. Kinoshita, O. Hino and R.J. Bartlett, \u201cSingular value decomposition approach for approximate coupled cluster method,\u201d J. Chem. Phys.\u00a0\u00a0\u00a0 119, 7756-7762 (2003).<\/li>\n
  403. T. Zhu, J. Li, S. Yip, R.J. Bartlett, S.B. Trickey and N.H. de Leeuw, \u201cDeformation and fracture of a SiO2 nanorod,\u201d Molecular Simulation 29, 671-676 (2003).<\/li>\n
  404. M. Tobita, S. A. Perera, M. Musial, R.J. Bartlett, M. Nooijen and J. S. Lee, \u201cCritical comparison of single-reference and multireference coupled-\u00a0\u00a0\u00a0 cluster methods:\u00a0 Geometry, harmonic frequencies, and excitation energies of N2O2,\u201d J. Chem. Phys. 119, 10713-10723 (2003).<\/li>\n
  405. M. Musial and R.J. Bartlett, \u201cEOM-CCSDT study of the low-lying ionization\u00a0\u00a0\u00a0\u00a0 potentials of ethylene, acethylene and formaldehyde,\u201d Chem. Phys. Lett. 384, 210-214 (2004).<\/li>\n
  406. H.\u00a0 Chang, A. J. Boone, R. J. Bartlett, and N. J. Richards, \u201cTowards computational description of nitrile hydration studies of the ground state bonding and spin-dependent energetics of mononuclear, non-heme Fe(III) complexes,\u201d Inorganic Chemistry\u00a0 43, 458-472 (2004).<\/li>\n
  407. S. Hirata, R. Podeszwa, M. Tobita and R. J. Bartlett, \u201cCoupled-cluster singles and doubles for extended systems,\u201d J. Chem. Phys. 120, 2581-2592 (2004).<\/li>\n
  408. 408.\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 A. Beste and R.J. Bartlett, \u201cIndependent particle theory with electron correlation,\u201d J. Chem. Phys. 120, 8395-8404 (2004).<\/li>\n
  409. M. Musial and R.J. Bartlett, \u201cFock space multi-reference coupled cluster\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 method with full inclusion of connected triples for excitation energies,\u201d J. Chem. Phys. 121, 1670-1675 (2004).<\/li>\n
  410. Hino, T. Kinoshita and R.J. Bartlett, \u201cSingular value decomposition applied to the compression of T3 amplitude for the coupled cluster,\u201d J. Chem. Phys. 121, 1206-1213 (2004).<\/li>\n
  411. T. Henderson and R. J. Bartlett, \u201cShort-range corrections to the correlation hole,\u201d Phys. Rev. A 70, 022512\/1-022512\/12 (2004).<\/li>\n
  412. N. Flocke and R.J. Bartlett, \u201cA natural linear scaling coupled-cluster method,\u201d J. Chem. Phys. 121, 10935-10944 (2004).<\/li>\n
  413. R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, \u201cThe exchange-correlation potential in ab initio density functional theory, J. Chem. Phys. 122, 034104\/1-034104\/12 (2005).<\/li>\n
  414. S. Hirata, S. Ivanov, R.J. Bartlett and I. Grabowski, \u201cExact-exchange time-dependent density functional theory for static and dynamic polarizabilities,\u201d Phys. Rev. A\u00a0 71, 032507\/1-032507\/7 (2005).<\/li>\n
  415. V. Lotrich, R.J. Bartlett and I. Grabowski, \u201cIntramolecular potential energy surfaces computed from DFT: The right answer for the right reason,\u201d Chem. Phys. Letts. 405, 43-48 (2005).<\/li>\n
  416. S. Villaume, C. Daniel, A. Strich,\u00a0 A. Perera and R.J. Bartlett, \u201cQuantum chemical study of the electronic structure of NiCH2+\u00a0in its ground state and low-lying electronic excited states,\u201d J. Chem. Phys. 122, 044313\/1-044313\/6 (2005).<\/li>\n
  417. D. Taylor, K. Runge and R.J. Bartlett, \u201dStudy of the effect of hydration on\u00a0\u00a0\u00a0 the tensile strength of silica nanotube,\u201d Mol. Phys. 103, 2019-2026 (2005).<\/li>\n
  418. Perera, P. Rozyczko, R.J. Bartlett, and S. Hirata, \u201cImproving the performance of direct coupled cluster analytical gradients algorithms,\u201d Mol. Phys. 103, 2081-2083 (2005).<\/li>\n
  419. T. Henderson and R.J. Bartlett, \u201cTheory of the short-range correlation hole model,\u201d Mol. Phys. 103, 2093-2104 (2005).<\/li>\n
  420. Bokhan, I. V. Schweigert and R.J. Bartlett, \u201dInterconnection between functional derivative and effective operator approaches to ab initio density functional theory\u201d, Mol. Phys. 103, 2299-2308 (2005).<\/li>\n
  421. M. Musial and R.J. Bartlett, \u201cA critical comparison of various connected quadruple excitation approximations in the coupled-cluster treatment of bond-breaking,\u201d J. Chem. Phys. 122, 224102\/1-224102\/9 (2005).<\/li>\n
  422. M. Musial, L. Meissner, S. Kucharski and R.J. Bartlett, \u201cMolecular applications of the intermediate Hamiltonian Fock-space coupled-cluster method for excitation energies,\u201d J. Chem. Phys. 122, 224110\/1-224110\/10 (2005).<\/li>\n
  423. R. J. Bartlett, V. F. Lotrich and I.V. Schweigert, \u201cAb initio DFT:\u00a0 The best of both worlds?\u201d J. Chem. Phys. 123, 062205\/1-062205\/21 (2005).<\/li>\n
  424. T. Kinoshita, O. Hino and R.J. Bartlett, \u201cCoupled-cluster method tailored by configuration interaction,\u201d J. Chem. Phys. 123, 074106\/1-074106\/6 (2005).<\/li>\n
  425. A. Beste and R.J. Bartlett, \u201cCorrelated one particle method: numerical results,\u201d J. Chem. Phys. 123, 154103\/1-154103\/11 (2005).<\/li>\n
  426. A. Taube and R.J. Bartlett, \u201cFrozen natural orbitals: Systematic basis set truncation for coupled-cluster theory,\u201d Coll. Czech. Chem. Commun. 70, 837-850 (2005).<\/li>\n
  427. J. McClellan, T. Hughes and R.J. Bartlett, \u201cApplications of the transfer Hamiltonian formalism to high energy model systems,\u201d Int. J. Quantum Chem. Symp. 105, 914-920 (2005).<\/li>\n
  428. A. Al Derzi, S. Fau, and R. J. Bartlett, \u201cHigh-level coupled-cluster methods for electron spin resonance spectra: On the experimental ESR spectrum of the silicyclobutane radical cation,\u201d J. Phys. Chem. 110 (13), 4473-4478 (2006).<\/li>\n
  429. D. Bokhan and R. J. Bartlett, \u201cAdiabatic ab initio time-dependent density functional theory employing optimized-effective-potential many-body perturbation theory potentials,\u201d Phys. Rev. A 73, 022502\/1-022502\/18 (2006)<\/li>\n
  430. S.A. Perera and R. J. Bartlett, “Hidden symmetry in Fermi-contact NMR spin-spin coupling constants,\u201d Mol. Phys. 104, 2403-2411 (2006).<\/li>\n
  431. O. Hino, T. Kinoshita, G. Chan and R.J. Bartlett, \u201cTailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone,\u201d J. Chem. Phys. 124, 114311\/1-114311\/7 (2006).<\/li>\n
  432. A. Korkin, J.C. Greer, G. Bersuker, V. Karasiev, and R.J. Bartlett, \u201cComputational design of Si\/SiO2 interfaces: Stress and strain on the atomic scale,\u201d Phys. Rev. B 73, 165312\/1-165312\/9 (2006).<\/li>\n
  433. M. Musial, K. Kowalska, and R.J. Bartlett, “Accurate calculation of vibrational frequencies in excited states with the full EOM-CCSDT method,\u201d J. Mol. Struct. (THEOCHEM) 768, 103-109 (2006).<\/li>\n
  434. R.J. Bartlett, I. Schweigert, and V. Lotrich,\u201dAb initio DFT: Getting the right answer for the right reason,\u201d Proceedings of the WATOC Plenary Sessions, J. Mol. Struct. (THEOCHEM) 771, 1-8 (2006).<\/li>\n
  435. D. Bokhan and R. J. Bartlett, “Ab initio density functional theory for spin-polarized systems,\u201d Chem. Phys. Lett. 427, 466-471 (2006).<\/li>\n
  436. A. Korkin, R.J. Bartlett, V. V. Karasiev, J.C. Greer, T. M. Henderson, and G. Bersuker, \u201cComputational design of silicon suboxides: chemical and mechanical forces on the atomic scale,\u201d J. Computer-Aided Materials Design 13, 185-200 (2006).<\/li>\n
  437. A. Taube and R.J. Bartlett, \u201cNew perspectives on unitary coupled-cluster theory,\u201d Int. J. Quant. Chem. 106, 3393-3401, (2006).<\/li>\n
  438. R.J. Bartlett, J. McClellan, J. Greer, and S. Monaghan, \u201cQuantum mechanics at the core of multi-scale simulations,\u201c J. Computer-Aided Materials Design 13, 89-109 (2006).<\/li>\n
  439. I. V. Schweigert, V. F. Lotrich and R. J. Bartlett, \u201cAb initio correlation functionals from second-order perturbation theory,\u201d J. Chem. Phys. 125, 104108\/1-104108\/14 (2006).<\/li>\n
  440. R.J. Bartlett and M. Musial, \u201cAddition by subtraction in coupled-cluster theory: A reconsideration of the couple cluster and CI interface and the nCC hierarchy,\u201d J. Chem. Phys.125, 204105\/1-204105\/17 (2006).<\/li>\n
  441. L. Meissner, S. Hirata and R.J. Bartlett, \u201cMaking more extensive use of the coupled-cluster wave function: from the standard energy expression to the energy expectation value,\u201d Theor. Chem. Acc. 116, 440-449 (2006).<\/li>\n
  442. R. J. Bartlett and M. Musial, \u201cCoupled-cluster theory in quantum chemistry\u201d, Revs. of Modern Phys. 79, 291-352 (2007).<\/li>\n
  443. M. Musial and R.J. Bartlett, “Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized and electron-attached states based on the nCC ground state wavefunction”, J. Chem. Phys. 127, 024106\/1-024106\/9 (2007).<\/li>\n
  444. S. Villaume, A. Strich. C. Daniel, S.A. Perera and R.J. Bartlett, \u201cA coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6,\u201d Phys. Chem. Chem. Phys. 9, 6115-6122 (2007).<\/li>\n
  445. S. Villaume, A. Strich, S.A. Perera and R.J. Bartlett, \u201cStructure, spectra, and rearrangement mechanism of PH2F3: Revisiting a classic problem in structural inorganic chemistry,\u201d J. Phys. Chem. A 111, 2220-2228 (2007).<\/li>\n
  446. S. Villaume, A. Strich, C.A. Ndoye, C. Daniel, S.A. Perera and R.J. Bartlett, \u201cTheoretical study of the electronic structure of MCH2+ (M = Fe, Co, Ni),\u201d J. Chem. Phys. 126, 154318\/1-154318\/9 (2007).<\/li>\n
  447. M.R. Berman, T. Tsuchiya, A. Gregusova, S.A. Perera and R.J. Bartlett, \u201cHNNC radical and its role in the CH + N2 reaction,\u201d J. Phys. Chem.\u00a0 A 111, 6894-6899 (2007).<\/li>\n
  448. I. Grabowski, V. Lotrich and R.J. Bartlett, \u201cAb initio density functional theory applied to quasidegenerate problems,\u201d J. Chem. Phys. 127, 154111\/1-154111\/10 (2007).<\/li>\n
  449. D. Bokhan and R.J. Bartlett, \u201cExact-exchange density functional theory for hyperpolarizabilities,\u201d J. Chem. Phys. 127, 174102\/1-174102\/9 (2007).<\/li>\n
  450. A. Taube and R.J. Bartlett, \u201cImproving upon CCSD(T):\u039bCCSD(T). I. Potential energy surfaces,\u201d J. Chem. Phys. 128, 044110\/1-044110\/13 (2008).<\/li>\n
  451. A. Taube and R.J. Bartlett, \u201cImproving upon CCSD(T):\u039bCCSD(T). II. Stationary formulation and derivatives,\u201d J. Chem. Phys. 128, 044111\/1-044111\/9 (2008).<\/li>\n
  452. A. Taube and R.J. Bartlett, \u201cFrozen natural orbital coupled-cluster theory: Forces and applications to decomposition of nitroethane,\u201d J. Chem. Phys. 128, 164101\/1 \u2013 164101\/17 (2008).<\/li>\n
  453. V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens, and R.J. Bartlett, \u201cParallel implementations of electronic structure energy, gradient and Hessian calculations,\u201d J. Chem. Phys. 128, 194104\/1-194104\/15 (2008).<\/li>\n
  454. A. Al Derzi, A. Gregusova, K. Runge, and R. J. Bartlett, \u201cStructure and properties of disiloxane: An ab-initio and post-Hartree-Fock study,\u201d Int. J. Quant. Chem. 108, 2088-2096 (2008).<\/li>\n
  455. M. Musial and R.J. Bartlett, \u201cIntermediate Hamiltonian Fock-space multireference coupled-cluster method with full triples for calculation of excitation energies,\u201d J. Chem. Phys. 129, 044101\/1-044101\/10 (2008).<\/li>\n
  456. T.F. Hughes, N. Flocke, and R.J. Bartlett, \u201cNatural linear-scaled coupled-cluster theory with local transferable triple excitations: Applications to peptides,\u201d J. Phys. Chem. A 112, 5994-6003 (2008).<\/li>\n
  457. T.F. Hughes and R.J. Bartlett, \u201cTransferability in the natural linear-scaled coupled-cluster effective Hamiltonian approach: Applications to dynamic polarizabilities and dispersion coefficients,\u201d J. Chem. Phys. 129, 054105\/1 \u2013 054105\/13 (2008).<\/li>\n
  458. W. Gyorffy, R.J. Bartlett, and J.C. Greer, \u201cMonte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, H2 compared to full configuration interaction calculations, J.Chem. Phys. 129, 064103\/1 – 064103\/10(2008).<\/li>\n
  459. T. Kus and R.J. Bartlett, \u201cDifferent equation-of-motion coupled cluster methods with different reference functions: The formyl radical,\u201d J. Chem. Phys. 129, 104301\/1 \u2013 104301\/11 (2008).<\/li>\n
  460. I.V. Schweigert and R.J. Bartlett, \u201cEffect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory,\u201d J. Chem. Phys. 129, 124109\/1 \u2013 124109\/8 (2008).<\/li>\n
  461. M. Musial and R.J. Bartlett, \u201cMultireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections,\u201d J. Chem. Phys. 129, 134105\/1-134105\/12 (2008).<\/li>\n
  462. F. Cargnoni, T. Kus, M. Mella, and R. J. Bartlett, \u201cGround state potential energy surfaces and bound states of M-He dimers (M = Cu, Ag, Au). \u00a0A theoretical investigation,\u201d J. Chem. Phys. 129, 204307\/1- 204307\/12 (2008).<\/li>\n
  463. M. Musial and R.J. Bartlett, \u201cSpin-free intermediate Hamiltonian Fock-space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states,\u201d J. Chem. Phys. 129, 244111\/1-244111\/6 (2008).<\/li>\n
  464. M. Musial and R.J. Bartlett, \u201cBenchmark calculations of the Fock-space coupled cluster single, double, triple excitation method in the intermediate Hamiltonian formulation for electronic excitation energies,\u201d Chem. Phys. Letts. 457, 267-270 (2008).<\/li>\n
  465. S.A. Perera, A. Gregusova, and R.J. Bartlett, \u201cFirst calculations of 15N \u2013 15N J values and new calculations of chemical shifts for high nitrogen systems; A comment on the long search for HN5 and its pentazole anion,\u201d J. Phys. Chem. A 113 (13), 3197-3201 (2009).<\/li>\n
  466. T. Kus, V. Lotrich, and R.J. Bartlett, \u201cParallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine,\u201d J. Chem. Phys. 130, 124122\/1-124122\/7 (2009).<\/li>\n
  467. A. Taube and R.J. Bartlett, \u201cRethinking linearized coupled-cluster theory,\u201d J. Chem. Phys. 130, 144112\/1 -144112\/14 (2009).<\/li>\n
  468. T. Kus, V.F. Lotrich, A. Perera, and R. J. Bartlett, \u201cAn ab initio study of the (H2O)20H+ and (H2O)21H+ water clusters,\u201d J. Chem. Phys. 131, 104313\/1 \u2013 104313\/6 (2009).<\/li>\n
  469. T. Kus and R.J. Bartlett, \u201cImproving upon the accuracy for doubly excited states within the coupled cluster singles and doubles theory,\u201d J. Chem. Phys. 131, 124310\/1 \u2013 124310\/10 (2009).<\/li>\n
  470. M. Musial, S.A. Kucharski, P. Zerzucha, T. Kus, and R.J. Bartlett, \u201cExcited and ionized states of the ozone molecule with full triples coupled cluster methods,\u201d J. Chem. Phys. 131, 194104\/1 \u2013 194104\/10 (2009).<\/li>\n
  471. R. J. Bartlett, \u201cTowards an exact correlated orbital theory for electrons,\u201d Frontiers Article, Chem. Phys. Lett. 484, 1-9 (2009).<\/li>\n
  472. V.F. Lotrich, J.M. Ponton, A.S. Perera, E. Deumens, R.J. Bartlett, and B.A. Sanders, \u201cSuper instruction architecture of petascale electronic structure software: the story,\u201d Mol. Phys. 108 (21-23), 3323-3330 (2010).<\/li>\n
  473. R.J. Bartlett, \u201cAb initio DFT and its role in electronic structure theory,\u201d Mol. Phys. 108 (21-23), 3299-3311 (2010).<\/li>\n
  474. R.J. Bartlett, \u201cThe coupled-cluster revolution,\u201d Mol. Phys. 108 (21-23), 2905-2920 (2010).<\/li>\n
  475. R.J. Bartlett, \u201cA personal history of the Quantum Theory Project and the Sanibel meeting on the occasion of their fiftieth anniversary,\u201d Mol. Phys. 108 (21-23), 2823-2839 (2010).<\/li>\n
  476. A. Melnichuk, A. Perera, and R.J. Bartlett, \u201cAb initio simulation of UV\/vis absorption spectra for atmospheric modeling: method design for medium-sized molecules,\u201d Phys. Chem. Chem. Phys. 12, 9726-9735 (2010).<\/li>\n
  477. A. Gregu\u0161ov\u00e1, S.A. Perera, and R.J. Bartlett, \u201cAccuracy of computed 15N nuclear magnetic resonance chemical shifts,\u201d J. Chem. Theory and Comp. 6, 1228-1239 (2010).<\/li>\n
  478. M. Musial and R.J. Bartlett, \u201cImproving upon CCSD(TQf) for potential energy surfaces: \u039bCCSD(TQf) models,\u201d J. Chem. Phys. 133, 104102\/1 \u2013 104102\/7 (2010).<\/li>\n
  479. F. Zhang, P. Maksyutenko, R. Kaiser, A. Mebel, A. Gregu\u0161ov\u00e1, S.A. Perera, and R.J. Bartlett, \u201cOn the directed gas phase synthesis of the imidoborane molecule (HNBH) \u2013 an isoelectronic molecule of acetylene (HCCH),\u201d J. Phys. Chem. A 114, 12148-12154 (2010).<\/li>\n
  480. I. Yeriskin, S. McDermott, R.J. Bartlett, G. Fagas and J.C. Greer, \u201cElectronegativity and electron currents in molecular tunnel junctions,\u201d J. Phys. Chem. C 114, 20564-20568 (2010).<\/li>\n
  481. D.I. Lyakh and R.J. Bartlett, \u201cAn adaptive coupled-cluster theory: @CC approach,\u201d J. Chem. Phys. 133, 244112\/1 \u2013 244112\/15 (2010).<\/li>\n
  482. D.I. Lyakh, V.F. Lotrich, and R.J. Bartlett, \u201cThe \u2018tailored\u2019 CCSD(T) description of the automerization of cyclobutadiene,\u201d Chem. Phys. Letts. 501, 166-171 (2011).<\/li>\n
  483. M. Musial and R. J. Bartlett, \u201cCharge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx \u201c, J. Chem. Phys. 134, 034106\/1 \u2013 034106\/12 (2011).<\/li>\n
  484. R.\u00a0 Molt, Jr., T. Watson, Jr.,\u00a0 V.F. Lotrich, and R.J. Bartlett, \u201cRDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: Insights into decomposition mechanism,\u201d J. Phys. Chem. A 115, 884-890 (2011).<\/li>\n
  485. M. Musial, A. Perera, and R.J. Bartlett, \u201cMultireference coupled-cluster theory: The easy way,\u201d J. Chem. Phys. 134, 114108\/1-10 (2011).<\/li>\n
  486. V.F. Lotrich and R.J. Bartlett, \u201cExternal coupled-cluster perturbation theory: Description and application to weakly interaction dimers. Corrections to the random phase approximation,\u201d J. Chem. Phys. 134, 184108\/1-8 (2011).<\/li>\n
  487. A. Melnichuk and R.J. Bartlett, \u201cGas phase solvatochromic effects of phenol and naphthol photoacids,\u201d J. Chem. Phys. 134, 244303\/1-11 (2011).<\/li>\n
  488. M. Musial and R.J. Bartlett, \u201cMulti-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces,\u201d J. Chem. Phys., 135 (4), 044121\/1-8 (2011).<\/li>\n
  489. I. Grabowski, A. Teale, S. \u015amiga, and R.J.\u00a0 Bartlett, \u201cComparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential,\u201d J. Chem. Phys.135, 114111\/1-12 (2011).<\/li>\n
  490. M. Musial, S. Kucharski and R.J. Bartlett, \u201cMultireference double electron attached coupled cluster method with full inclusion of the connected triple excitations: MR-DA-CCSDT,\u201d J. Chem. Theory and Comput10), 3088-3096 (2011).<\/li>\n
  491. E. Deumens, V. Lotrich, A. Perera, M.J. Ponton, B.A. Sanders, and R.J. Bartlett, \u201cSoftware design of ACES III with the super instruction architecture,\u201d Wiley Interdisciplinary Reviews \u2013 Computational Molecular Science 1 (6), 895-901 (2011).<\/li>\n
  492. R.J. Bartlett, \u201cCoupled-cluster theory and its equation-of-motion extensions,\u201d Wiley Interdisciplinary Reviews \u2013 Computational Molecular Science 2 (1), 126-138(2012).<\/li>\n
  493. D.I. Lyakh, M. Musial, V. Lotrich and R.J. Bartlett, \u201cMultireference nature of chemistry: The coupled-cluster view,\u201d Chem. Revs. 112, 182-243 (2012).<\/li>\n
  494. D. Lyakh and R.J. Bartlett, \u201cA remark on the disconnected nature of Lagrande equations in the context of a linear-scaling implementation of the coupled-cluster energy gradients,\u201d Mol. Phys. 110, 2343-2348 (2012).<\/li>\n
  495. P. Verma and R.J. Bartlett, \u201cIncreasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond,\u201d J. Chem. Phys. 136 (4), 044105 (2012).<\/li>\n
  496. P. Verma, A. Perera, and R.J. Bartlett, \u201cIncreasing the applicability of DFT. I. Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states,\u201d Chem. Phys. Letts. 524, 10-15 (2012).<\/li>\n
  497. P. Szalay, T. Watson, A. Perera, V. Lotrich, and R.J. Bartlett, \u201cBenchmark studies on the building blocks of DNA. 1. Superiority of couple cluster methods in describing the excited states of nucleobases in the Franck-Condon region,\u201d J. Phys. Chem. A 116 (25), 6702-6710 (2012).<\/li>\n
  498. P. Szalay, T. Watson, A. Perera, V. Lotrich,\u00a0 G. Fogarasi, and R.J. Bartlett, \u201cBenchmark studies on the building blocks of DNA. 2. Effect of biological environment on the electronic excitation spectrum of nucleobases,\u201d J. Phys. Chem. A 116 (35), 8851-8860 (2012).<\/li>\n
  499. P. Verma and R.J. Bartlett, \u201cIncreasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?\u201d J. Chem. Phys. 137, 134102\/1-12 (2012).<\/li>\n
  500. M. Musial, M. Olsz\u00f3wka, D. Lyakh, and R.J. Bartlett, \u201cThe equation-of-motion coupled cluster method for triple electron attached states: TEA-EOM-CC,\u201d J. Chem. Phys. 137, 174102\/1-9 (2012).<\/li>\n
  501. A. Melnichuk and R.J. Bartlett, \u201cRelaxed active space: Fixing tailored-CC with high order coupled cluster. I.,\u201d J. Chem. Phys. 137, 214103\/1-11 (2012).<\/li>\n
  502. R.W. Molt,Jr.,\u00a0 R.J. Bartlett, T. Watson, Jr. and A. Bazant\u00e9, \u201cConformers of CL-20 explosive and ab initio refinement using perturbation theory: Implications to detonation mechanisms,\u201d J. Phys. Chem. A, 10.1021\/jp305443h (2012).<\/li>\n
  503. R.W. Molt, Jr., A. Bazant\u00e9, T. Watson, Jr., and R.J. Bartlett, \u201cPragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies,\u201d J. Mol. Model. 10.1007\/s00894-012-1663-1 (2012).<\/li>\n
  504. T.J. Watson Jr. and R.J. Bartlett, \u201cInfinite order relaxation effects for core ionization energies with a variational coupled cluster ansatz,\u201d Chem. Phys. Lett., 555, 235-238 (2013).<\/li>\n
  505. R.W. Molt, Jr., A. Bazant\u00e9, T.J. Watson Jr., and R.J. Bartlett, \u201cThe great diversity of HMX conformers: Probing the PES using CCSD(T),\u201d J. Phys. Chem. A 117, 3467-3473 (2013).<\/li>\n
  506. T.J. Watson, Jr., V. Lotrich, P. Szalay, A. Perera, and R.J. Bartlett, \u201cBenchmarking for perturbative triple-excitations in EE-EOM-CC methods,\u201d J. Phys. Chem. A 117, 2569-2579 (2013).<\/li>\n
  507. S. Maity, D. Parker, B. Dangi. R. Kaiser, S. Fau, A. Perera, and R.J. Bartlett, \u201cA crossed molecular beam and ab-initio investigation of the reaction of boron monoxide (BO; X#) with methylacetylene (CHCCH; XA) \u2013 competing atomic hydrogen and methyl loss pathways,\u201d J. Phys. Chem. A 117, 11794-11807 [10.1021\/jp402743y] (2013).<\/li>\n
  508. M. Musial, K. Kowalska-Szojda, D. Lyakh, and R.J. Bartlett, \u201cPotential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers,\u201d J. Chem. Phys. 138, 194103\/1-8 (2013).<\/li>\n
  509. P.G. Szalay, T. Watson, A. Perera, V. Lotrich, and R.J. Bartlett, \u201cBenchmark studies on the building blocks of DNA. 3. Watson-Crick and stacked base pairs,\u201d J. Phys. Chem. A 117 (15), 3149-3157 (2013).<\/li>\n
  510. D. Lyakh and R.J. Bartlett, \u201cAlgebraic connectivity analysis in molecular electronic structure theory II: Total exponential formulation of second-quantized correlated methods, Mol. Phys. 112 (2), 213-260 [10.1080\/00268976.2013.807946] (2014).<\/li>\n
  511. J. Byrd, R.J. Bartlett and J. A. Montgomery, Jr, \u201cAt what chain length do unbranched alkanes prefer folded conformations?\u201d J. Phys. Chem. A, 10.1021\/jp4121854 (2014).<\/li>\n
  512. T.P. Kelly, A. Perera, R.J. Bartlett, and J.C. Greer, \u201cMonte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C2, N2, O2, CO, and NO,\u201d J. Chem. Phys. 140, 084114\/1-10 (2014).<\/li>\n
  513. A. Melnichuk and R.J. Bartlett, \u201cRelaxed active space: Fixing tailored-CC with high order cluster. Part II. J. Chem. Phys. 140, 064113\/1-6 (2014).<\/li>\n
  514. P. Verma and R.J. Bartlett, \u201cIncreasing the applicability of DFT. IV. Consequences of ionization-potential improved exchange-correlation potentials,\u201d J. Chem. Phys. 140, 18A534\/1-11 (2014).<\/li>\n
  515. J.N. Byrd, V.F. Lotrich and R.J. Bartlett, \u201cCorrelation correction to configuration interaction singles from coupled cluster perturbation theory,\u201d J. Chem. Phys. 140, 234108 (2014).<\/li>\n
  516. S. Maity, D. Parker, R. Kaiser, B. Ganoe, S. Fau, A. Perera, and R.J. Bartlett, \u201cGas-phase synthesis of boronylallene (H2CCCH(BO)) under single\u00a0 collision conditions: A crossed molecular beams and computational study,\u201d J. Phys. Chem. A 118, 3810-3819 (2014).<\/li>\n
  517. A. Perera, R. Molt, Jr., V.F. Lotrich, and R.J. Bartlett, \u201cSinglet-triplet separations of di-radicals treated by the DEA\/DIP-EOM-CCSD methods,\u201d Theor. Chem. Acc. 133, 1514\/1-13 (2014).<\/li>\n
  518. V. Rishi, A. Perera, and R.J. Bartlett, \u201cTransition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods,\u201d Theor. Chem. Acc. 133, 1515\/1-10 (2014).<\/li>\n
  519. D. Bokhan, D.N. Trubnikov, M. Musial and R.J. Bartlett, \u201cEquation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples: Assessment of the accuracy in regular and explicitly-correlated approaches,\u201d Chem. Phys. Letts. 610-611, 173-178 (2014).<\/li>\n
  520. H. Chen, A. Perera, T. Watson and R.J. Bartlett, \u201cTheoretical study of low-lying excited states of HSX (X=F, Cl, Br, I),\u201d Chem. Phys. Letts. 602, 34-39 (2014).<\/li>\n
  521. A. Ghosh, N. Vaval, S. Pal and R.J. Bartlett, \u201cComplex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO2- anion,\u201d J. Chem. Phys. 141, 164113 (2014).<\/li>\n
  522. R.W. Molt, Jr., A.M. Lecher, T. Clark, R.J. Bartlett, and N.G.J. Richards, \u201cFacile Csp2-Csp2 bond cleavage in oxalic acid-derived radicals: Implications for catalysis by oxalate decarboxylase,\u201d J. Am. Chem. Soc., 137, 3248-3252 (2015). 10.1021\/ja510666r.<\/li>\n
  523. J.N. Byrd, N. Jindal, R.W. Molt, Jr., R.J. Bartlett, B.A. Sanders and V.F. Lotrich, \u201cMolecular cluster perturbation theory. I. Formalism,\u201d Mol. Phys. DOI: 10.1080\/00268976.2015.1036145.<\/li>\n
  524. Y. Jin, A. Perera, V.F. Lotrich, and R.J. Bartlett, \u201cCoupled cluster geometries and energies of C20 carbon cluster isomers: A new benchmark study,\u201d Chem. Phys. Letts., 629, 76-80 (2015). doi: 10.1016\/j.cplett 2015.04.006<\/li>\n
  525. A. Bazant\u00e9, E.R. Davidson, and R.J. Bartlett, \u201cThe benzene radical anion: A computationally demanding prototype for aromatic anions,\u201d J. Chem. Phys. 142, 204304 (2015).<\/li>\n
  526. D. Bokhan, D.N. Trubnikov, and R.J. Bartlett, \u201cExplicitly correlated similarity transformed equation \u2013of-motion coupled cluster method,\u201d J. Chem. Phys. 143, 074111 (2015).<\/li>\n
  527. J. Byrd, V. Rishi, A. Perera, and R.J. Bartlett, \u201cApproximating electronically excited states with equation-of-motion linear coupled-cluster theory,\u201d J. Chem. Phys.143, 164103\/1-9 (2015).<\/li>\n
  528. Y. Jin, A. Perera and R.J. Bartlett, \u201cSpectroscopic analysis of diphosphatriazolate anion (P2N3-) by coupled cluster methods as a step toward N5-,\u201d Chem. Phys. Letts. 640, 68-71 (2015).<\/li>\n
  529. D. Claudino, R. Gargano, and R.J. Bartlett, \u201cCoupled-cluster based basis sets for valence correlation calculations,\u201d J. Chem. Phys. 144, 104106\/1-11 (2016).<\/li>\n
  530. V. Rishi, A. Perera, and R.J. Bartlett, \u201cAssessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule,\u201d J. Chem. Phys. 144, 124117\/1-14 (2016).<\/li>\n
  531. D. Bokan, D.N. Trubnikov, and R.J. Bartlett, \u201cElectric multipole moments calculation with explicitly correlated coupled-cluster wave functions,\u201d J. Chem. Phys. 144, 234107 (2016).<\/li>\n
  532. Y. Jin and R.J. Bartlett, \u201cThe QTP family of consistent functionals and potentials in Kohn-Sham density functional theory,\u201d J. Chem. Phys. 145, 034107\/ 1-10 (2016).<\/li>\n
  533. P. Varma and R.J. Bartlett, \u201cIncreasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials,\u201d J. Chem. Phys. 145, 034108\/ 1-14 (2016).<\/li>\n
  534. J.N. Byrd, J.J. Lutz, Y. Jin, D.S. Ranasinghe, J.A. Montgomery, Jr., A. Perera, X.F. Duan, L.W. Burgraf, B.A. Sanders, and R.J. Bartlett,\u00a0 \u201cPredictive coupled-cluster isomer orderings for some SinCm\u00a0(m,\u00a0n\u00a0\u2264 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks,\u201d J. Chem. Phys. 145, 024312 (2016).<\/li>\n
  535. \u00a0J.T. Margraf, D. Claudino, and R.J. Bartlett, \u201cDtermination of consistent semiempirical one-centre integrals based on coupled-cluster theory,\u201d Mol. Phys., 10.1080\/00268976.2016.1200755 (2016).<\/li>\n
  536. \u00a0R.W. Molt, Jr., T. Watson, Jr., A.P. Bazant\u00e9, R.J. Bartlett, and N.G.J. Richards, \u201cGas phase RDX decomposition pathways using coupled cluster theory,\u201d Phys, Chem. Chem. Phys. 18, 26069-26077 (2016).<\/li>\n
  537. \u00a0J.T. Margraf, P. Verma and R.J Bartlett, \u201cIonization potential optimized double-hybrid density functional approximations,\u201d J. Chem. Phys. 145 (10) (2016). 10.1063\/1.4962354<\/li>\n
  538. D. Bokan, D.N. Trubnikov, A. Perera, and R.J. Bartlett, \u201cExplicitly-correlated coupled-cluster theory for static polarizabilities,\u201d J. Chem. Phys. 145, 134104 (2016).<\/li>\n
  539. R.J. Bartlett and D. S. Ranasinghe. \u201cThe power of exact conditions in electronic structure theory,\u201d Chem. Phys. Letts. 669, 54-70,(2017)<\/li>\n
  540. D. S. Ranasinghe, J. T. Margraf, Y. Jin, and R. J. Bartlett. \u201cDoes the ionization potential condition employed in QTP functionals mitigate the self-interaction error?\u201d J. Chem. Phys. 146( 3), 034102 (2017).<\/li>\n
  541. D. Bokhan, D.N. Trubnikov, A. Perera, and R.J. Bartlett. \u201cExplicitly-correlated coupled cluster method for long-range dispersion coefficients.\u201d Chem. Phys. Letts. 672, 133-136 (2017<\/a>).<\/li>\n
  542. V. Rishi, A. Perera, M. Nooijen, and R.J. Bartlett, \u201cExcited states from modified coupled cluster methods: Are they any better than EOM CCSD?\u201d J. Chem. Phys. 146, 144104\/1-12<\/a>.<\/li><\/ol>\n\n\n\r\n\t\t\t<\/div>\r\n\t\t<\/div>\r\n\t<\/div>\r\n<\/section>\r\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":11,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"featured_post":"","footnotes":"","_links_to":"","_links_to_target":""},"class_list":["post-19","page","type-page","status-publish","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages\/19","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/users\/11"}],"replies":[{"embeddable":true,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/comments?post=19"}],"version-history":[{"count":11,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages\/19\/revisions"}],"predecessor-version":[{"id":443,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages\/19\/revisions\/443"}],"wp:attachment":[{"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/media?parent=19"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}