Driven similarity renormalization group for excited states: A state-averaged perturbation theory

Li, Chenyang; Evangelista, Francesco A.

doi:10.1063/1.5019793

Title: Driven similarity renormalization group for excited states: A state-averaged perturbation theory

Journal Article · Fri Mar 23 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5019793· OSTI ID:1925217

^[1];

^[1]

Emory Univ., Atlanta, GA (United States)

The multireference driven similarity renormalization group (MRDSRG) approach [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)] is generalized to treat quasi-degenerate electronic excited states. The new scheme, termed state-averaged (SA) MRDSRG, is a state-universal approach that considers an ensemble of quasi-degenerate states on an equal footing. Using the SA-MRDSRG framework, we implement second- (SA-DSRG-PT2) and third-order (SA-DSRG-PT3) perturbation theories. These perturbation theories can treat a manifold of near-degenerate states at the cost of a single state-specific computation. At the same time, they have several desirable properties: (1) they are intruder-free and size-extensive, (2) their energy expressions can be evaluated non-iteratively and require at most the three-body density cumulant of the reference states, and (3) the reference states are allowed to relax in the presence of dynamical correlation effects. Numerical benchmarks on the potential energy surfaces of lithium fluoride, ammonia, and the penta-2,4-dieniminium cation reveal that the SA-DSRG-PT2 method yields results with accuracy similar to that of other second-order quasi-degenerate perturbation theories. The SA-DSRG-PT3 results are instead consistent with those from multireference configuration interaction with singles and doubles (MRCISD). Finally, we compute the vertical excitation energies of (E,E)-1,3,5,7-octatetraene. As a result, the ordering of the lowest three states is predicted to be 2¹A ^–_g <1 ¹B ⁺_u <1 ¹B ^–_u by both SA-DSRG-PT2 and SA-DSRG-PT3, in accordance with MRCISD plus Davidson correction.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0016004

OSTI ID:: 1925217

Alternate ID(s):: OSTI ID: 1429144; OSTI ID: 1511175

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 30 works

Citation information provided by
Web of Science

References (167)

Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam Nangia, Shikha; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 124, Issue 12 https://doi.org/10.1063/1.2168447	journal	March 2006
Reduced scaling in electronic structure calculations using Cholesky decompositions Koch, Henrik; Sánchez de Merás, Alfredo; Pedersen, Thomas Bondo The Journal of Chemical Physics, Vol. 118, Issue 21 https://doi.org/10.1063/1.1578621	journal	June 2003
Coupled-cluster method in Fock space. II. Brueckner-Hartree-Fock method Stolarczyk, Leszek Z.; Monkhorst, Hendrik J. Physical Review A, Vol. 32, Issue 2 https://doi.org/10.1103/physreva.32.743	journal	August 1985
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A. Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.7b00174	journal	June 2017
The Rayleigh-Schrodinger perturbation and the linked-diagram theorem for a multi-configurational model space Lindgren, I. Journal of Physics B: Atomic and Molecular Physics, Vol. 7, Issue 18 https://doi.org/10.1088/0022-3700/7/18/010	journal	December 1974
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited Roos, Björn O.; Andersson, Kerstin Chemical Physics Letters, Vol. 245, Issue 2-3 https://doi.org/10.1016/0009-2614(95)01010-7	journal	October 1995
An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 144, Issue 20 https://doi.org/10.1063/1.4951684	journal	May 2016
Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00270	journal	October 2015
The size consistency of multi-reference Møller–Plesset perturbation theory Van Dam, Huub J. J.; Van Lenthe, Joop H.; Pulay, Peter Molecular Physics, Vol. 93, Issue 3 https://doi.org/10.1080/002689798169122	journal	February 1998
Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz Das, Sanghamitra; Mukherjee, Debashis; Kállay, Mihály The Journal of Chemical Physics, Vol. 132, Issue 7 https://doi.org/10.1063/1.3310288	journal	February 2010
Full configuration‐interaction study of the ionic–neutral curve crossing in LiF Bauschlicher, Charles W.; Langhoff, Stephen R. The Journal of Chemical Physics, Vol. 89, Issue 7 https://doi.org/10.1063/1.455702	journal	October 1988
Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches Shavitt, Isaiah; Redmon, Lynn T. The Journal of Chemical Physics, Vol. 73, Issue 11 https://doi.org/10.1063/1.440050	journal	December 1980
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies Schapiro, Igor; Sivalingam, Kantharuban; Neese, Frank Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400136y	journal	July 2013
Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory Huntington, Lee M. J.; Demel, Ondřej; Nooijen, Marcel Journal of Chemical Theory and Computation, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jctc.5b00799	journal	December 2015
Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States Yanai, Takeshi; Saitow, Masaaki; Xiong, Xiao-Gen Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00735	journal	September 2017
Quantum chemistry in Fock space. II. Effective Hamiltonians in Fock space Kutzelnigg, Werner; Koch, Sigurd The Journal of Chemical Physics, Vol. 79, Issue 9 https://doi.org/10.1063/1.446313	journal	November 1983
Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems Chattopadhyay, Sudip; Chaudhuri, Rajat K.; Mahapatra, Uttam Sinha The Journal of Chemical Physics, Vol. 129, Issue 24 https://doi.org/10.1063/1.3046454	journal	December 2008
Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators Li, Chenyang; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4947218	journal	April 2016
Quantum chemistry in Fock space. IV. The treatment of permutational symmetry. Spin‐free diagrams with symmetrized vertices Kutzelnigg, W. The Journal of Chemical Physics, Vol. 82, Issue 9 https://doi.org/10.1063/1.448859	journal	May 1985
Size-consistent Brueckner theory limited to double substitutions Handy, Nicholas C.; Pople, John A.; Head-Gordon, Martin Chemical Physics Letters, Vol. 164, Issue 2-3 https://doi.org/10.1016/0009-2614(89)85013-4	journal	December 1989
The π→π* excited states of long linear polyenes studied by the CASCI-MRMP method Kurashige, Yuki; Nakano, Haruyuki; Nakao, Yoshihide Chemical Physics Letters, Vol. 400, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.10.141	journal	December 2004
Benchmarking Excited-State Calculations Using Exciton Properties Mewes, Stefanie A.; Plasser, Felix; Krylov, Anna Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b01145	journal	January 2018
Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism Kowalski, Karol; Piecuch, Piotr Physical Review A, Vol. 61, Issue 5 https://doi.org/10.1103/physreva.61.052506	journal	April 2000
Quasi-degenerate perturbation theory withgeneral multiconfiguration self-consistent field reference functions Nakano, Haruyuki; Uchiyama, Ryuma; Hirao, Kimihiko Journal of Computational Chemistry, Vol. 23, Issue 12 https://doi.org/10.1002/jcc.10050	journal	June 2002
Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties Malrieu, Jean-Paul; Heully, Jean-Louis; Zaitsevskii, Andr�i Theoretica Chimica Acta, Vol. 90, Issue 2-3 https://doi.org/10.1007/bf01113846	journal	January 1995
An efficient internally contracted multiconfiguration–reference configuration interaction method Werner, Hans‐Joachim; Knowles, Peter J. The Journal of Chemical Physics, Vol. 89, Issue 9 https://doi.org/10.1063/1.455556	journal	November 1988
The coupled-cluster method with a multiconfiguration reference state Banerjee, Ajit; Simons, Jack International Journal of Quantum Chemistry, Vol. 19, Issue 2 https://doi.org/10.1002/qua.560190203	journal	February 1981
Multireference equation-of-motion coupled cluster theory Datta, Dipayan; Nooijen, Marcel The Journal of Chemical Physics, Vol. 137, Issue 20 https://doi.org/10.1063/1.4766361	journal	November 2012
The lowest singlet states of octatetraene revisited Angeli, Celestino; Pastore, Mariachiara The Journal of Chemical Physics, Vol. 134, Issue 18 https://doi.org/10.1063/1.3585607	journal	May 2011
Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem Bartlett, Rodney J.; Purvis, George D. International Journal of Quantum Chemistry, Vol. 14, Issue 5 https://doi.org/10.1002/qua.560140504	journal	November 1978
Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model Tuna, Deniz; Lefrancois, Daniel; Wolański, Łukasz Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00022	journal	November 2015
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements Francl, Michelle M.; Pietro, William J.; Hehre, Warren J. The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665 https://doi.org/10.1063/1.444267	journal	October 1982
Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations Peng, Bo; Kowalski, Karol Journal of Chemical Theory and Computation, Vol. 13, Issue 9 https://doi.org/10.1021/acs.jctc.7b00605	journal	August 2017
A second order multiconfiguration SCF procedure with optimum convergence Werner, Hans‐Joachim; Knowles, Peter J. The Journal of Chemical Physics, Vol. 82, Issue 11 https://doi.org/10.1063/1.448627	journal	June 1985
Block-correlated coupled cluster theory: The general formulation and its application to the antiferromagnetic Heisenberg model Li, Shuhua The Journal of Chemical Physics, Vol. 120, Issue 11 https://doi.org/10.1063/1.1646355	journal	March 2004
Simultaneous calculation of several interacting electronic states by generalized Van Vleck perturbation theory Kirtman, Bernard The Journal of Chemical Physics, Vol. 75, Issue 2 https://doi.org/10.1063/1.442123	journal	July 1981
Configuration interaction calculations on the nitrogen molecule Langhoff, Stephen R.; Davidson, Ernest R. International Journal of Quantum Chemistry, Vol. 8, Issue 1 https://doi.org/10.1002/qua.560080106	journal	January 1974
Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy Schriber, Jeffrey B.; Evangelista, Francesco A. Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00725	journal	October 2017
Qualitative intruder-state problems in effective Hamiltonian theory and their solution through intermediate Hamiltonians Evangelisti, S.; Daudey, J. P.; Malrieu, J. P. Physical Review A, Vol. 35, Issue 12 https://doi.org/10.1103/physreva.35.4930	journal	June 1987
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul Theoretical Chemistry Accounts, Vol. 116, Issue 4-5 https://doi.org/10.1007/s00214-006-0095-3	journal	February 2006
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model Ruedenberg, Klaus; Schmidt, Michael W.; Gilbert, Mary M. Chemical Physics, Vol. 71, Issue 1 https://doi.org/10.1016/0301-0104(82)87004-3	journal	September 1982
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations Knowles, Peter J.; Werner, Hans-Joachim Chemical Physics Letters, Vol. 145, Issue 6 https://doi.org/10.1016/0009-2614(88)87412-8	journal	April 1988
Conical intersections and double excitations in time-dependent density functional theory Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason Molecular Physics, Vol. 104, Issue 5-7 https://doi.org/10.1080/00268970500417762	journal	March 2006
Sur la théorie des perturbations des états liés Bloch, Claude Nuclear Physics, Vol. 6 https://doi.org/10.1016/0029-5582(58)90116-0	journal	March 1958
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients Shiozaki, Toru; Győrffy, Werner; Celani, Paolo The Journal of Chemical Physics, Vol. 135, Issue 8 https://doi.org/10.1063/1.3633329	journal	August 2011
Multireference Nature of Chemistry: The Coupled-Cluster View Lyakh, Dmitry I.; Musiał, Monika; Lotrich, Victor F. Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2001417	journal	December 2011
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules Bartlett, R. J. Annual Review of Physical Chemistry, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.pc.32.100181.002043	journal	October 1981
Applications of level shift corrected perturbation theory in electronic spectroscopy Roos, Björn O.; Andersson, Kerstin; Fülscher, Markus P. Journal of Molecular Structure: THEOCHEM, Vol. 388 https://doi.org/10.1016/s0166-1280(96)80039-x	journal	December 1996
Coupled-cluster method in Fock space. I. General formalism Stolarczyk, Leszek Z.; Monkhorst, Hendrik J. Physical Review A, Vol. 32, Issue 2 https://doi.org/10.1103/physreva.32.725	journal	August 1985
A driven similarity renormalization group approach to quantum many-body problems Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 141, Issue 5 https://doi.org/10.1063/1.4890660	journal	August 2014
Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory Valsson, Omar; Filippi, Claudia Journal of Chemical Theory and Computation, Vol. 6, Issue 4 https://doi.org/10.1021/ct900692y	journal	March 2010
Ab Initio Description of Open-Shell Nuclei: Merging No-Core Shell Model and In-Medium Similarity Renormalization Group Gebrerufael, Eskendr; Vobig, Klaus; Hergert, Heiko Physical Review Letters, Vol. 118, Issue 15 https://doi.org/10.1103/physrevlett.118.152503	journal	April 2017
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg Prascher, Brian P.; Woon, David E.; Peterson, Kirk A. Theoretical Chemistry Accounts, Vol. 128, Issue 1 https://doi.org/10.1007/s00214-010-0764-0	journal	May 2010
Molecular Applications of a Size-Consistent State-Specific Multireference Perturbation Theory with Relaxed Model-Space Coefficients Sinha Mahapatra, Uttam; Datta, Barnali; Mukherjee, Debashis The Journal of Physical Chemistry A, Vol. 103, Issue 12 https://doi.org/10.1021/jp9832995	journal	March 1999
A state-specific multi-reference coupled cluster formalism with molecular applications Mahapatra, U. S.; Datta, B.; Mukherjee, D. Molecular Physics, Vol. 94, Issue 1 https://doi.org/10.1080/002689798168448	journal	May 1998
Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis Li, Chenyang; Evangelista, Francesco A. Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00134	journal	April 2015
Normal order and extended Wick theorem for a multiconfiguration reference wave function Kutzelnigg, Werner; Mukherjee, Debashis The Journal of Chemical Physics, Vol. 107, Issue 2 https://doi.org/10.1063/1.474405	journal	July 1997
On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory Evangelista, Francesco A.; Gauss, Jürgen Chemical Physics, Vol. 401 https://doi.org/10.1016/j.chemphys.2011.08.006	journal	June 2012
The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations Werner, Hans-Joachim; Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 128, Issue 3 https://doi.org/10.1063/1.2822905	journal	January 2008
An orbital-invariant internally contracted multireference coupled cluster approach Evangelista, Francesco A.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 134, Issue 11 https://doi.org/10.1063/1.3559149	journal	March 2011
Erratum: “Driven similarity renormalization group: Third-order multireference perturbation theory” [J. Chem. Phys. 146, 124132 (2017)] Li, Chenyang; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 148, Issue 7 https://doi.org/10.1063/1.5023904	journal	February 2018
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland The Journal of Chemical Physics, Vol. 126, Issue 19 https://doi.org/10.1063/1.2736701	journal	May 2007
General spin adaptation of open‐shell coupled cluster theory Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 104, Issue 7 https://doi.org/10.1063/1.471010	journal	February 1996
Photodissociation dynamics of Ã state ammonia molecules III. A three-dimensional time-dependent calculation using ab initio potential energy surfaces Dixon, Richard N. Molecular Physics, Vol. 88, Issue 4 https://doi.org/10.1080/00268979609484484	journal	July 1996
Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene Pittner, Jiřı́; Nachtigall, Petr; Čársky, Petr The Journal of Chemical Physics, Vol. 110, Issue 21 https://doi.org/10.1063/1.478961	journal	June 1999
Extension d'une formule de Lagrange à des problèmes de valeurs propres des Cloizeaux, Jacques Nuclear Physics, Vol. 20 https://doi.org/10.1016/0029-5582(60)90177-2	journal	October 1960
Quantum chemistry in Fock space. III. Particle‐hole formalism Kutzelnigg, Werner The Journal of Chemical Physics, Vol. 80, Issue 2 https://doi.org/10.1063/1.446736	journal	January 1984
Software update: the ORCA program system, version 4.0: Software update Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1327	journal	July 2017
Model space diabatization for quantum photochemistry Li, Shaohong L.; Truhlar, Donald G.; Schmidt, Michael W. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907038	journal	February 2015
Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies Huntington, Lee M. J.; Nooijen, Marcel The Journal of Chemical Physics, Vol. 142, Issue 19 https://doi.org/10.1063/1.4921187	journal	May 2015
Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution Mori, Toshifumi; Nakano, Katsuhiro; Kato, Shigeki The Journal of Chemical Physics, Vol. 133, Issue 6 https://doi.org/10.1063/1.3472033	journal	August 2010
Theoretical study of the π→π* excited states of linear polyenes: The energy gap between 11Bu and 21Ag states and their character Nakayama, Kenichi; Nakano, Haruyuki; Hirao, Kimihiko International Journal of Quantum Chemistry, Vol. 66, Issue 2 https://doi.org/10.1002/(sici)1097-461x(1998)66:2<157::aid-qua7>3.3.co;2-b	journal	January 1998
Multi-partitioning quasidegenerate perturbation theory. A new approach to multireference Møller-Plesset perturbation theory Zaitsevskii, Andréi; Malrieu, Jean-Paul Chemical Physics Letters, Vol. 233, Issue 5-6 https://doi.org/10.1016/0009-2614(94)01503-n	journal	February 1995
Can coupled-cluster theory treat conical intersections? Köhn, Andreas; Tajti, Attila The Journal of Chemical Physics, Vol. 127, Issue 4 https://doi.org/10.1063/1.2755681	journal	July 2007
Normal ordering and a Wick-like reduction theorem for fermions with respect to a multi-determinantal reference state Mukherjee, Debashis Chemical Physics Letters, Vol. 274, Issue 5-6 https://doi.org/10.1016/s0009-2614(97)00714-8	journal	August 1997
n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul The Journal of Chemical Physics, Vol. 117, Issue 20 https://doi.org/10.1063/1.1515317	journal	November 2002
Flow-equations for Hamiltonians Wegner, Franz Annalen der Physik, Vol. 506, Issue 2 https://doi.org/10.1002/andp.19945060203	journal	January 1994
Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory Hanauer, Matthias; Köhn, Andreas The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4718700	journal	May 2012
Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene Serrano-Andres, Luis; Lindh, Roland; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 97, Issue 37 https://doi.org/10.1021/j100139a018	journal	September 1993
Cholesky Decomposition Techniques in Electronic Structure Theory Aquilante, Francesco; Boman, Linus; Boström, Jonas Challenges and Advances in Computational Chemistry and Physics https://doi.org/10.1007/978-90-481-2853-2_13	book	January 2011
Internally contracted multireference coupled-cluster theory in a multistate framework Aoto, Yuri Alexandre; Köhn, Andreas The Journal of Chemical Physics, Vol. 144, Issue 7 https://doi.org/10.1063/1.4941604	journal	February 2016
General-model-space state-universal coupled-cluster theory: Connectivity conditions and explicit equations Li, Xiangzhu; Paldus, Josef The Journal of Chemical Physics, Vol. 119, Issue 11 https://doi.org/10.1063/1.1599283	journal	September 2003
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling Varandas, A. J. C. The Journal of Chemical Physics, Vol. 131, Issue 12 https://doi.org/10.1063/1.3237028	journal	September 2009
Further development of SDSPT2 for strongly correlated electrons Lei, Yibo; Liu, Wenjian; Hoffmann, Mark R. Molecular Physics, Vol. 115, Issue 21-22 https://doi.org/10.1080/00268976.2017.1308029	journal	January 2017
Coupled-cluster theory, pseudo-Jahn–Teller effects and conical intersections Stanton, John F. The Journal of Chemical Physics, Vol. 115, Issue 22 https://doi.org/10.1063/1.1416176	journal	January 2001
Spinfree formulation of reduced density matrices, density cumulants and generalised normal ordering Kutzelnigg, Werner; Shamasundar, K. R.; Mukherjee, Debashis Molecular Physics, Vol. 108, Issue 3-4 https://doi.org/10.1080/00268970903547926	journal	February 2010
Generalized antisymmetric ordered products, generalized normal ordered products, ordered and ordinary cumulants and their use in many electron correlation problem Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis Computational and Theoretical Chemistry, Vol. 1003 https://doi.org/10.1016/j.comptc.2012.09.035	journal	January 2013
Simplifications in the generation and transformation of two-electron integrals in molecular calculations Beebe, Nelson H. F.; Linderberg, Jan International Journal of Quantum Chemistry, Vol. 12, Issue 4 https://doi.org/10.1002/qua.560120408	journal	October 1977
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 125, Issue 15 https://doi.org/10.1063/1.2357923	journal	October 2006
Driven similarity renormalization group: Third-order multireference perturbation theory Li, Chenyang; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4979016	journal	March 2017
Exact size consistency of multireference M�ller-Plesset perturbation theory van Dam, Huub J. J.; van Lenthe, Joop H.; Ruttink, Paul J. A. International Journal of Quantum Chemistry, Vol. 72, Issue 6 https://doi.org/10.1002/(sici)1097-461x(1999)72:6<549::aid-qua2>3.0.co;2-g	journal	January 1999
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
Molpro: a general-purpose quantum chemistry program package: Molpro Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82	journal	July 2011
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach Angeli, Celestino; Borini, Stefano; Cestari, Mirko The Journal of Chemical Physics, Vol. 121, Issue 9 https://doi.org/10.1063/1.1778711	journal	September 2004
A companion perturbation theory for state-specific multireference coupled cluster methods Evangelista, Francesco A.; Simmonett, Andrew C.; Schaefer III, Henry F. Physical Chemistry Chemical Physics, Vol. 11, Issue 23 https://doi.org/10.1039/b822910d	journal	January 2009
A coupled-cluster approach to the many-body perturbation theory for open-shell systems Lindgren, Ingvar International Journal of Quantum Chemistry, Vol. 14, Issue S12 https://doi.org/10.1002/qua.560140804	journal	March 1978
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions Nakano, Haruyuki The Journal of Chemical Physics, Vol. 99, Issue 10 https://doi.org/10.1063/1.465674	journal	November 1993
Analytical Derivative Coupling for Multistate CASPT2 Theory Park, Jae Woo; Shiozaki, Toru Journal of Chemical Theory and Computation, Vol. 13, Issue 6 https://doi.org/10.1021/acs.jctc.7b00018	journal	May 2017
On the perturbation of multiconfiguration wave functions Rolik, Zoltán; Szabados, Ágnes; Surján, Péter R. The Journal of Chemical Physics, Vol. 119, Issue 4 https://doi.org/10.1063/1.1584424	journal	July 2003
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200137a	journal	December 2011
Cumulant decomposition of reduced density matrices, multireference normal ordering, and Wicks theorem: A spin-free approach Shamasundar, K. R. The Journal of Chemical Physics, Vol. 131, Issue 17 https://doi.org/10.1063/1.3256237	journal	November 2009
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Theoretical foundations of purely semiempirical quantum chemistry Freed, Karl F. The Journal of Chemical Physics, Vol. 60, Issue 5 https://doi.org/10.1063/1.1681274	journal	March 1974
Second‐order perturbation theory with a complete active space self‐consistent field reference function Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O. The Journal of Chemical Physics, Vol. 96, Issue 2 https://doi.org/10.1063/1.462209	journal	January 1992
Introduction of n -electron valence states for multireference perturbation theory Angeli, C.; Cimiraglia, R.; Evangelisti, S. The Journal of Chemical Physics, Vol. 114, Issue 23 https://doi.org/10.1063/1.1361246	journal	June 2001
Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections Li, Shaohong L.; Marenich, Aleksandr V.; Xu, Xuefei The Journal of Physical Chemistry Letters, Vol. 5, Issue 2 https://doi.org/10.1021/jz402549p	journal	January 2014
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer Kurashige, Yuki; Yanai, Takeshi The Journal of Chemical Physics, Vol. 135, Issue 9 https://doi.org/10.1063/1.3629454	journal	September 2011
Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods Gozem, Samer; Melaccio, Federico; Lindh, Roland Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct400460h	journal	September 2013
Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory Hanauer, Matthias; Köhn, Andreas The Journal of Chemical Physics, Vol. 137, Issue 13 https://doi.org/10.1063/1.4757728	journal	October 2012
Quasi-degenerate perturbation theory using matrix product states Sharma, Sandeep; Jeanmairet, Guillaume; Alavi, Ali The Journal of Chemical Physics, Vol. 144, Issue 3 https://doi.org/10.1063/1.4939752	journal	January 2016
Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure Sinha Ray, Suvonil; Ghosh, Pradipta; Chaudhuri, Rajat K. The Journal of Chemical Physics, Vol. 146, Issue 6 https://doi.org/10.1063/1.4975322	journal	February 2017
Coupled-cluster method in Fock space. IV. Calculation of expectation values and transition moments Stolarczyk, Leszek Z.; Monkhorst, Hendrik J. Physical Review A, Vol. 37, Issue 6 https://doi.org/10.1103/physreva.37.1926	journal	March 1988
Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia Li, Zhen Hua; Valero, Rosendo; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 118, Issue 1 https://doi.org/10.1007/s00214-006-0237-7	journal	March 2007
Comparative study of multireference perturbative theories for ground and excited states Hoffmann, Mark R.; Datta, Dipayan; Das, Sanghamitra The Journal of Chemical Physics, Vol. 131, Issue 20 https://doi.org/10.1063/1.3265769	journal	November 2009
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 Schreiber, Marko; Silva-Junior, Mario R.; Sauer, Stephan P. A. The Journal of Chemical Physics, Vol. 128, Issue 13 https://doi.org/10.1063/1.2889385	journal	April 2008
Excited states with internally contracted multireference coupled-cluster linear response theory Samanta, Pradipta Kumar; Mukherjee, Debashis; Hanauer, Matthias The Journal of Chemical Physics, Vol. 140, Issue 13 https://doi.org/10.1063/1.4869719	journal	April 2014
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.93	journal	October 2011
Time-dependent N -electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes Sokolov, Alexander Yu.; Guo, Sheng; Ronca, Enrico The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4986975	journal	June 2017
A complete active space valence bond (CASVB) method Hirao, Kimihiko; Nakano, Haruyuki; Nakayama, Kenichi The Journal of Chemical Physics, Vol. 105, Issue 20 https://doi.org/10.1063/1.472754	journal	November 1996
The Importance of Including Dynamic Electron Correlation in ab Initio Calculations Borden, Weston Thatcher; Davidson, Ernest R. Accounts of Chemical Research, Vol. 29, Issue 2 https://doi.org/10.1021/ar950134v	journal	January 1996
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Canonical transformation theory from extended normal ordering Yanai, Takeshi; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 127, Issue 10 https://doi.org/10.1063/1.2761870	journal	September 2007
Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory Granovsky, Alexander A. The Journal of Chemical Physics, Vol. 134, Issue 21 https://doi.org/10.1063/1.3596699	journal	June 2011
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
State-specific multireference coupled-cluster theory: State-specific multireference coupled-cluster theory Köhn, Andreas; Hanauer, Matthias; Mück, Leonie Anna Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2 https://doi.org/10.1002/wcms.1120	journal	October 2012
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M. Chemical Physics, Vol. 48, Issue 2 https://doi.org/10.1016/0301-0104(80)80045-0	journal	May 1980
The low‐lying electronic excitations in long polyenes: A PPP‐MRD‐CI study Tavan, Paul; Schulten, Klaus The Journal of Chemical Physics, Vol. 85, Issue 11 https://doi.org/10.1063/1.451442	journal	December 1986
Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The implementation for low-lying excited states Fang, Tao; Shen, Jun; Li, Shuhua The Journal of Chemical Physics, Vol. 129, Issue 23 https://doi.org/10.1063/1.3043728	journal	December 2008
Exploring molecular complexity: Conical intersections and NH3 photodissociation Yarkony, David R. The Journal of Chemical Physics, Vol. 121, Issue 2 https://doi.org/10.1063/1.1772351	journal	July 2004
Theoretical A ¹ A ‘ ₂ – X ¹ A ₁ absorption and emission spectrum of ammonia Rosmus, P.; Botschwina, P.; Werner, H. ‐J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452416	journal	June 1987
General atomic and molecular electronic structure system Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A. Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363 https://doi.org/10.1002/jcc.540141112	journal	November 1993
Dissociation of NH ₃ to NH ₂ +H McCarthy, M. I.; Rosmus, P.; Werner, H. ‐J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452417	journal	June 1987
On the nature of the π → π* ionic excited states: The V state of ethene as a prototype Angeli, Celestino Journal of Computational Chemistry, Vol. 30, Issue 8 https://doi.org/10.1002/jcc.21155	journal	June 2009
A state-specific partially internally contracted multireference coupled cluster approach Datta, Dipayan; Kong, Liguo; Nooijen, Marcel The Journal of Chemical Physics, Vol. 134, Issue 21 https://doi.org/10.1063/1.3592494	journal	June 2011
A study of cumulant approximations to n-electron valence multireference perturbation theory Zgid, Dominika; Ghosh, Debashree; Neuscamman, Eric The Journal of Chemical Physics, Vol. 130, Issue 19 https://doi.org/10.1063/1.3132922	journal	May 2009
Quantum chemistry in Fock space. I. The universal wave and energy operators Kutzelnigg, Werner The Journal of Chemical Physics, Vol. 77, Issue 6 https://doi.org/10.1063/1.444231	journal	September 1982
Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model Gozem, Samer; Huntress, Mark; Schapiro, Igor Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct3003139	journal	September 2012
Canonical transformation theory for multireference problems Yanai, Takeshi; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 124, Issue 19 https://doi.org/10.1063/1.2196410	journal	May 2006
A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478523	journal	April 1999
The choice of a zeroth‐order Hamiltonian for second‐order perturbation theory with a complete active space self‐consistent‐field reference function Dyall, Kenneth G. The Journal of Chemical Physics, Vol. 102, Issue 12 https://doi.org/10.1063/1.469539	journal	March 1995
Quadratic canonical transformation theory and higher order density matrices Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 130, Issue 12 https://doi.org/10.1063/1.3086932	journal	March 2009
Benchmarks of electronically excited states: Basis set effects on CASPT2 results Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A. The Journal of Chemical Physics, Vol. 133, Issue 17 https://doi.org/10.1063/1.3499598	journal	November 2010
Intruder state avoidance multireference Møller-Plesset perturbation theory: Multireference Møller-Plesset Perturbation Theory Witek, Henryk A.; Choe, Yoong-Kee; Finley, James P. Journal of Computational Chemistry, Vol. 23, Issue 10 https://doi.org/10.1002/jcc.10098	journal	May 2002
Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model Huix-Rotllant, Miquel; Filatov, Michael; Gozem, Samer Journal of Chemical Theory and Computation, Vol. 9, Issue 9 https://doi.org/10.1021/ct4003465	journal	August 2013
State-specific multireference perturbation theory: development and present status: State-specific multireference perturbation theory Chattopadhyay, Sudip; Chaudhuri, Rajat K.; Mahapatra, Uttam Sinha Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 3 https://doi.org/10.1002/wcms.1248	journal	February 2016
The In-Medium Similarity Renormalization Group: A novel ab initio method for nuclei Hergert, H.; Bogner, S. K.; Morris, T. D. Physics Reports, Vol. 621 https://doi.org/10.1016/j.physrep.2015.12.007	journal	March 2016
Crossing conditions in coupled cluster theory Kjønstad, Eirik F.; Myhre, Rolf H.; Martínez, Todd J. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998724	journal	October 2017
Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly Hanauer, Matthias; Köhn, Andreas The Journal of Chemical Physics, Vol. 134, Issue 20 https://doi.org/10.1063/1.3592786	journal	May 2011
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions Pipek, János; Mezey, Paul G. The Journal of Chemical Physics, Vol. 90, Issue 9 https://doi.org/10.1063/1.456588	journal	May 1989
Second-order perturbation theory with a CASSCF reference function Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a012	journal	July 1990
State selective photodissociation dynamics of A ̃ state ammonia. I Biesner, J.; Schnieder, L.; Schmeer, J. The Journal of Chemical Physics, Vol. 88, Issue 6 https://doi.org/10.1063/1.453910	journal	March 1988
Coupled-cluster method in Fock space. III. On similarity transformation of operators in Fock space Stolarczyk, Leszek Z.; Monkhorst, Hendrik J. Physical Review A, Vol. 37, Issue 6 https://doi.org/10.1103/physreva.37.1908	journal	March 1988
Erratum: “Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators” [J. Chem. Phys. 144, 164114 (2016)] Li, Chenyang; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 148, Issue 7 https://doi.org/10.1063/1.5023493	journal	February 2018
SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons Liu, Wenjian; Hoffmann, Mark R. Theoretical Chemistry Accounts, Vol. 133, Issue 5 https://doi.org/10.1007/s00214-014-1481-x	journal	April 2014
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory Demel, Ondřej; Datta, Dipayan; Nooijen, Marcel The Journal of Chemical Physics, Vol. 138, Issue 13 https://doi.org/10.1063/1.4796523	journal	April 2013
Third-order multireference perturbation theory The CASPT3 method Werner, Hans-Joachim Molecular Physics, Vol. 89, Issue 2 https://doi.org/10.1080/002689796173967	journal	October 1996
New perspectives in multireference perturbation theory: the n-electron valence state approach Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo Theoretical Chemistry Accounts, Vol. 117, Issue 5-6 https://doi.org/10.1007/s00214-006-0207-0	journal	December 2006
Comparison of low-order multireference many-body perturbation theories Chaudhuri, Rajat K.; Freed, Karl F.; Hose, Gabriel The Journal of Chemical Physics, Vol. 122, Issue 13 https://doi.org/10.1063/1.1863912	journal	April 2005
An algebraic proof of generalized Wick theorem Kong, Liguo; Nooijen, Marcel; Mukherjee, Debashis The Journal of Chemical Physics, Vol. 132, Issue 23 https://doi.org/10.1063/1.3439395	journal	June 2010
In-medium similarity renormalization group for closed and open-shell nuclei Hergert, H. Physica Scripta, Vol. 92, Issue 2 https://doi.org/10.1088/1402-4896/92/2/023002	journal	December 2016
Multireference Møller—Plesset method Hirao, K. Chemical Physics Letters, Vol. 190, Issue 3-4 https://doi.org/10.1016/0009-2614(92)85354-d	journal	March 1992
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/physrevb.37.785	journal	January 1988
Theory of the Electronic Spectra and Structure of the Polyacenes and of Alternant Hydrocarbons Pariser, Rudolph The Journal of Chemical Physics, Vol. 24, Issue 2 https://doi.org/10.1063/1.1742461	journal	February 1956
A low-cost approach to electronic excitation energies based on the driven similarity renormalization group Li, Chenyang; Verma, Prakash; Hannon, Kevin P. The Journal of Chemical Physics, Vol. 147, Issue 7 https://doi.org/10.1063/1.4997480	journal	August 2017
Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications Zalesny, Robert; Papadopoulos, Manthos G.; Mezey, Paul G. Challenges and Advances in Computational Chemistry and Physics https://doi.org/10.1007/978-90-481-2853-2	book	January 2011

Figures / Tables (9)

Similar Records

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

Journal Article · Sat May 28 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1925217

Hannon, Kevin P.; Li, Chenyang

Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

Journal Article · Tue Apr 09 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1925217

Li, Chenyang; Lindh, Roland; Evangelista, Francesco A.

Driven similarity renormalization group: Third-order multireference perturbation theory

Journal Article · Tue Mar 28 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1925217

Li, Chenyang; Evangelista, Francesco A.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Dynamical correlation
Davidson correction

Title: Driven similarity renormalization group for excited states: A state-averaged perturbation theory

Citation Formats

References (167)

Figures / Tables (9)

Similar Records

Related Subjects