{"id":180,"date":"2017-02-18T22:25:42","date_gmt":"2017-02-19T03:25:42","guid":{"rendered":"https:\/\/people.clas.ufl.edu\/rodbartl\/?page_id=180"},"modified":"2026-03-19T08:36:48","modified_gmt":"2026-03-19T12:36:48","slug":"methods-accronyms","status":"publish","type":"page","link":"https:\/\/people.clas.ufl.edu\/rodbartl\/research\/methods-accronyms\/","title":{"rendered":"Methods & Acronyms"},"content":{"rendered":"\r\n
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Methods & Acronyms<\/h1>\n\n\n\n

RJB and the Bartlett Group are responsible for developing a number of methods widely used by theoretical chemists today. Below is a list of methods and pertinent paper(s) by RJB and his group.<\/strong><\/p>\n\n\n\n

Many Body Perturbation Theory<\/h4>\n\n\n\n\n\n\n\t\n\t\n\t\n\t
MBPT<\/td>R.J. Bartlett and D.M. Silver, \"Pair-correlation energies in sodium hydride with many-body perturbation theory,\" Phys. Rev. A 10, 1927-1931 (1974).<\/td>\n<\/tr>\n
<\/td>R. J. Bartlett and D. M. Silver, \u201cMany-body perturbation theory applied to hydrogen fluoride,\u201d Chem. Phys. Lett. 29, 199-203 (1974).<\/td>\n<\/tr>\n
<\/td>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).<\/td>\n<\/tr>\n
MR-MBPT<\/td>S.A. Kucharshi and R.J. Bartlett, \u201cMultireference many-body perturbation theory,\u201d Int. J. Quant. Chem. Symp 22, 383-405 (1988).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Coupled Cluster\u00a0Theory<\/h4>\n\n\n\n\n\n\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t
CCD, MBPT4, LCCD<\/td>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, CO, Int. J. Quant. Chem. 14, 561-581 (1978).<\/td>\n<\/tr>\n
<\/td>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).<\/td>\n<\/tr>\n
CCSD<\/td>G.D. Purvis, III and R.J. Bartlett, \u201cA full coupled-cluster singles and doubles method: The inclusion of disconnected triples,\u201d J. Chem. Phys. 76, 1910-1918 (1982).<\/td>\n<\/tr>\n
CCSDT<\/td>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).<\/td>\n<\/tr>\n
CCSDTQ<\/td>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).<\/td>\n<\/tr>\n
CCSDT-1<\/td>Y.S. Lee, S.A. Kucharski and R.J. Bartltt, \"A coupled cluster approach with triple excitations,\u201d J. Chem. Phys. 81, 5906-5912 (1984).<\/td>\n<\/tr>\n
CCSD[T]<\/td>Fourth order triples with CCSD amplitudes. 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). [T] is the only fourth-order term using a HF reference. Raghavachari, Trucks, Head-Gordon and Pople added the fifth-order singles to get CCSD(T). This was facilitated by the Purvis Bartlett CCSD program, the only one in existence at the time, that was made available by Gary Trucks, a former Bartlett graduate student. In the next paper, we derive the most general form, which then properly counts the singles and the new, non-HF term as fourth-order subject to non-HF corrections. We also have to make a semi-canonical transformation to keep CCSD(T) non-iterative for the general case.<\/td>\n<\/tr>\n
CCSD(T)<\/td>General reference like Brueckner, ROHF, KS, etc. 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).<\/td>\n<\/tr>\n
CCSDT-n<\/td>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).<\/td>\n<\/tr>\n
ROHF-CCSD<\/td>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).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Reduced Space Methods<\/h4>\n\n\n\n\n\n\n\t\n\t
OVOS<\/td>L. Adamowicz and R.J. Bartlett, \"Optimized virtual orbital space for high-level correlated calculations,\" J. Chem. Phys. 86, 6314-6324 (1987).<\/td>\n<\/tr>\n
FNO<\/td>A. Taube and R.J. Bartlett, \"Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory,\" Coll. Czech. Chem. Commun. 70, 837-850 (2005).
\n
\nA. Taube and R.J. Bartlett,\"Frozen natural orbital cooupled-cluster theory: Forces and applications to decomposition of nitroethane,\" J. Chem. Phys. 128, 164101\/1-17 (2008).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Analytical Gradients<\/h4>\n\n\n\n\n\n\n\t\n\t\n\t
ANALYTICAL GRADIENTS FOR MBPT\/CC<\/td>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). Critical idea for non-variational method.<\/td>\n<\/tr>\n
<\/td>R. J. Bartlett, \u201cAnalytical evaluation of gradients in coupled-cluster and many-body perturbation theory\u201d in Geometrical Derivatives of Energy Surfaces and Molecular Properties (P. J\u00f8rgensen and J. Simons, editors). Reidel, Dordrecht, The Netherlands, 35-61 (1986). Amplification and lambda operator<\/td>\n<\/tr>\n
<\/td>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).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Equation-of-Motion<\/h4>\n\n\n\n\n\n\n\t\n\t\n\t\n\t
EOM-CC<\/td>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).<\/td>\n<\/tr>\n
<\/td>The first paper: Sekino and RJB, Int. J. Quantum Chem. Symp. 18, 255-265 (1984).<\/td>\n<\/tr>\n
<\/td>The second paper: (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).<\/td>\n<\/tr>\n
STEOM-CC<\/td>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).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Multi-reference C-C Theory<\/h4>\n\n\n\n\n\n\n\t\n\t\n\t\n\t\n\t\n\t\n\t\n\t
SU-MR-CCSD<\/td>First formulation: 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).<\/td>\n<\/tr>\n
<\/td>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).<\/td>\n<\/tr>\n
<\/td>A. 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).<\/td>\n<\/tr>\n
Fock Space MR-CCSD<\/td>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).<\/td>\n<\/tr>\n
<\/td>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).<\/td>\n<\/tr>\n
<\/td>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).<\/td>\n<\/tr>\n
TD-CCSD<\/td>A.Balkova and R.J. Bartlett, \u201cCoupled-cluster method for open-shell singlet states,\u201d Chem. Phys. Lett. 193, 364-372 (1992).<\/td>\n<\/tr>\n
MR-AQCC<\/td>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). This hybrid CI-CC MR method most often offeres the comparison numbers for the new MR-CC developments. It is in COLUMBUS and MOLPRO.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Effective One-Particle Theories<\/h4>\n\n\n\n\n\n\n\t\n\t
AB INITIO DFT<\/td>R.J. Bartlett, V. F. Lotrich and I.V. Schweigert, \u201cAb initio DFT: The best of both worlds?\u201d J. Chem. Phys. 123, 062205\/1-062205\/21 (2005).
\n
\nP. Verma, A. Perera, and R.J. Bartlett, \"Increasing the applicability of DFT. I. Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states,\" Chem. Phys. Letts. 524, 10-15 (2012).
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\nP. Verma and R.J. Bartlett, \"Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond,\" J. Chem. Phys. 136 (4), 044105\/1-8 (2012).
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\nP. Varma and R.J. Bartlett, \"Increasing the applicability of density functional theory. III. Do consistent Kohn_Sham density functional mthods exist?\" J. Chem. Phys. 137, 134102\/1-12 (2012).
\n
\nP. Varma and R.J. Bartlett, \"Increasing the applicability of DFT. IV. Consequences of ionization-potential improved exchange-correlation potentials,\" J. Chem. Phys. 140 18A534\/1-11 (2014).<\/td>\n<\/tr>\n
CORRELATED ORBITAL THEORY<\/td>R. J. Bartlett, \u201cTowards an exact correlated orbital theory for electrons,\u201d Frontiers Article, Chem. Phys. Lett. 484, 1-9 (2009).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Reviews<\/h4>\n\n\n\n\n\n\n\t\n\t
<\/td>R. J. Bartlett, \u201cMany-body perturbation theory and coupled cluster theory for electron correlation in molecules\u201d in Annual Reviews of Physical Chemistry, Volume 32, 359-401 (1981).<\/td>\n<\/tr>\n
<\/td>R. J. Bartlett and M. Musial, \u201cCoupled-cluster theory in quantum chemistry\u201d, Revs. of Modern Phys. 79, 291-352 (2007).<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n

Applications<\/h4>\n\n\n\n\n\n\n\t\n\t\n\t
1ST APPLICATION TO A POLYMER<\/td>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).<\/td>\n<\/tr>\n
NMR COUPLING CONSTANTS<\/td>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). First theory to get these right. Now can even do it with DFT!<\/td>\n<\/tr>\n
METASTABLE MOLECULES<\/td>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). This is another high visibility application area that RJB group has started and are still persuing.<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\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":691,"featured_media":0,"parent":22,"menu_order":1,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"featured_post":"","footnotes":"","_links_to":"","_links_to_target":""},"class_list":["post-180","page","type-page","status-publish","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages\/180","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\/691"}],"replies":[{"embeddable":true,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/comments?post=180"}],"version-history":[{"count":9,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages\/180\/revisions"}],"predecessor-version":[{"id":436,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages\/180\/revisions\/436"}],"up":[{"embeddable":true,"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/pages\/22"}],"wp:attachment":[{"href":"https:\/\/people.clas.ufl.edu\/rodbartl\/wp-json\/wp\/v2\/media?parent=180"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}