Methods & Acronyms

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.

Many Body Perturbation Theory

MBPTR.J. Bartlett and D.M. Silver, "Pair-correlation energies in sodium hydride with many-body perturbation theory," Phys. Rev. A 10, 1927-1931 (1974).
R. J. Bartlett and D. M. Silver, “Many-body perturbation theory applied to hydrogen fluoride,” Chem. Phys. Lett. 29, 199-203 (1974).
R. J. Bartlett and D. M. Silver, “Many-body perturbation theory applied to electron pair correlation energies. I. Closed-shell first-row diatomic hydrides,” J. Chem. Phys. 62, 3258-3268 (1975).
MR-MBPTS.A. Kucharshi and R.J. Bartlett, “Multireference many-body perturbation theory,” Int. J. Quant. Chem. Symp 22, 383-405 (1988).

Coupled Cluster Theory

CCD, MBPT4, LCCDR.J. Bartlett and G.D. Purvis, “Many-body perturbation theory, coupled-pair many-electron theory and the importance of quadruple excitations for the correlation problem,” Proceedings of the American Theoretical Chemistry Conference, Boulder, CO, Int. J. Quant. Chem. 14, 561-581 (1978).
R. J. Bartlett and G. D. Purvis III, “Molecular applications of coupled cluster and many-body perturbation methods,” Proceedings of the Nobel Symposium on Many-Body Theory, Lerum, Sweden, Physica Scripta 21, 255-265 (1980).
CCSDG.D. Purvis, III and R.J. Bartlett, “A full coupled-cluster singles and doubles method: The inclusion of disconnected triples,” J. Chem. Phys. 76, 1910-1918 (1982).
CCSDTJ. Noga and R. J. Bartlett, “The full CCSDT model for molecular electronic structure,” J. Chem. Phys. 86, 7041-7050 (1987). Erratum: J. Chem. Phys. 89, 3401 (1988).
CCSDTQS. A. Kucharski and R. J. Bartlett, “The coupled-cluster single, double, triple and quadruple excitation method,” J. Chem. Phys. 97, 4282-4288 (1992).
CCSDT-1Y.S. Lee, S.A. Kucharski and R.J. Bartltt, "A coupled cluster approach with triple excitations,” J. Chem. Phys. 81, 5906-5912 (1984).
CCSD[T]Fourth order triples with CCSD amplitudes. M. Urban, J. Noga, S. J.Cole and R. J. Bartlett, “Towards a full CCSDT model for electron correlation,” 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.
CCSD(T)General reference like Brueckner, ROHF, KS, etc. J. D. Watts, J. Gauss and R. J. Bartlett, “Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients,” J. Chem. Phys. 98, 8718-8733 (1993).
CCSDT-nJ. Noga, R. J. Bartlett and M. Urban, “Towards a full CCSDT model for electron correlation. CCSDT-n models,” Chem. Phys. Lett. 134, 126-132 (1987).
ROHF-CCSDM. Rittby and R. J. Bartlett, “An open-shell spin-restricted coupled cluster method: Application to ionization potentials in N2,” J. Phys. Chem. 92, 3033-3036 (1988).

Reduced Space Methods

OVOSL. Adamowicz and R.J. Bartlett, "Optimized virtual orbital space for high-level correlated calculations," J. Chem. Phys. 86, 6314-6324 (1987).
FNOA. Taube and R.J. Bartlett, "Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory," Coll. Czech. Chem. Commun. 70, 837-850 (2005).

A. 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).

Analytical Gradients

ANALYTICAL GRADIENTS FOR MBPT/CCL. Adamowicz, W. D. Laidig and R. J. Bartlett, “Analytical gradients for the coupled-cluster method,” Int. J. Quantum Chem. Symp. 18, 245-254 (1984). Critical idea for non-variational method.
R. J. Bartlett, “Analytical evaluation of gradients in coupled-cluster and many-body perturbation theory” in Geometrical Derivatives of Energy Surfaces and Molecular Properties (P. Jørgensen and J. Simons, editors). Reidel, Dordrecht, The Netherlands, 35-61 (1986). Amplification and lambda operator
E. A. Salter, G. W. Trucks and R. J. Bartlett, “Analytic energy derivatives in many-body methods. I. First derivatives,” J. Chem. Phys. 90, 1752-1766 (1989).


EOM-CCJ.F. Stanton and R. J. Bartlett, “The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties,” J. Chem. Phys. 98, 7029-7039 (1993).
The first paper: Sekino and RJB, Int. J. Quantum Chem. Symp. 18, 255-265 (1984).
The second paper: (J. Geertsen, M. Rittby and R. J. Bartlett, “The equation-of-motion coupled-cluster method: Excitation energies of Be and CO,” Chem. Phys. Lett. 164, 57-62 (1989).
STEOM-CCM. Nooijen and R. J. Bartlett, “Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons,” J. Chem. Phys. 107, 6812-6830 (1997).

Multi-reference C-C Theory

SU-MR-CCSDFirst formulation: S. A. Kucharski and R. J. Bartlett, “Hilbert space multireference coupled-cluster methods. I. The single and double excitation model,” J. Chem. Phys. 95, 8227-8238 (1991).
Balkova, S. A. Kucharski, L. Meissner and R. J. Bartlett, “The multireference coupled-cluster method in Hilbert space: An incomplete model space application to the LiH molecule,” J. Chem. Phys. 95, 4311-4316 (1991).
A. Balkova, S. A. Kucharski, L. Meissner and R. J. Bartlett, “A Hilbert space multi-reference coupled-cluster study of the H4 model system,” Theor. Chim. Acta 80, 335-348 (1991).
Fock Space MR-CCSDS. Pal, M. Rittby, R. J. Bartlett, D. Sinha and D. Mukherjee, “Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde,” Chem. Phys. Lett. 137, 273-278 (1987).
M. Rittby, S. Pal and R.J. Bartlett, “Multireference coupled-cluster method: Ionization potentials and excitation energies for ketene and diazomethane,” J. Chem. Phys. 90, 3214-3320 (1989).
M. L. Rittby and R. J. Bartlett, “Multireference coupled cluster theory in Fock space with an application to s-tetrazine,” Theor. Chim. Acta 80, 469-482 (1991).
TD-CCSDA.Balkova and R.J. Bartlett, “Coupled-cluster method for open-shell singlet states,” Chem. Phys. Lett. 193, 364-372 (1992).
MR-AQCCP. G. Szalay and R. J. Bartlett, “Multi-reference averaged quadratic coupled-cluster method: A size-extensive modification of multi-reference CI,” 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.

Effective One-Particle Theories

AB INITIO DFTR.J. Bartlett, V. F. Lotrich and I.V. Schweigert, “Ab initio DFT: The best of both worlds?” J. Chem. Phys. 123, 062205/1-062205/21 (2005).

P. 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).

P. 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).

P. 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).

P. 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).
CORRELATED ORBITAL THEORYR. J. Bartlett, “Towards an exact correlated orbital theory for electrons,” Frontiers Article, Chem. Phys. Lett. 484, 1-9 (2009).


R. J. Bartlett, “Many-body perturbation theory and coupled cluster theory for electron correlation in molecules” in Annual Reviews of Physical Chemistry, Volume 32, 359-401 (1981).
R. J. Bartlett and M. Musial, “Coupled-cluster theory in quantum chemistry”, Revs. of Modern Phys. 79, 291-352 (2007).


1ST APPLICATION TO A POLYMERS. Hirata, R. Podeszwa, M. Tobita and R. J. Bartlett, “Coupled-cluster singles and doubles for extended systems,” J. Chem. Phys. 120, 2581-2592 (2004).
NMR COUPLING CONSTANTSS. A. Perera, H. Sekino and R. J. Bartlett, “Coupled-cluster calculations of indirect nuclear coupling constants: The importance of non-Fermi contact contributions,” J. Chem. Phys. 101, 2186-2191 (1994). First theory to get these right. Now can even do it with DFT!
METASTABLE MOLECULESW. J. Lauderdale, J. F. Stanton and R. J. Bartlett, “Stability and energetics of metastable molecules: tetraazatetrahedrane (N4), hexaazabenzene (N6), and octaazacubane (N8),” J. Phys. Chem. 96, 1173-1178 (1992). This is another high visibility application area that RJB group has started and are still persuing.