A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Evangelista, Francesco A.

doi:10.1063/1.4997480

Title: A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

Journal Article · Wed Aug 16 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4997480· OSTI ID:1474047

^[1];

^[1]; Hannon, Kevin P. ^[1];

^[1]

Emory Univ., Atlanta, GA (United States). Dept. of Chemistry and Cherry Emerson Center for Scientific Computation

We propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree–Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD- DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.

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); Alfred P. Sloan Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0016004

OSTI ID:: 1474047

Alternate ID(s):: OSTI ID: 1375254; OSTI ID: 1925214

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 7; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (107)

Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction Head-Gordon, Martin; Oumi, Manabu; Maurice, David Molecular Physics, Vol. 96, Issue 4 https://doi.org/10.1080/00268979909482996	journal	February 1999
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
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH ⁺ , CO, and H ₂ O Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 93, Issue 5 https://doi.org/10.1063/1.458815	journal	September 1990
Coupled cluster response functions Koch, Henrik; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 93, Issue 5 https://doi.org/10.1063/1.458814	journal	September 1990
Application of Hilbert-space coupled-cluster theory to simple ( $H_{2}$ $)_{2}$ model systems: Planar models Paldus, J.; Piecuch, P.; Pylypow, L. Physical Review A, Vol. 47, Issue 4 https://doi.org/10.1103/physreva.47.2738	journal	April 1993
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
Complete set of solutions of the generalized Bloch equation Kowalski, K.; Piecuch, P. International Journal of Quantum Chemistry, Vol. 80, Issue 45 https://doi.org/10.1002/1097-461x(2000)80:4/5<757::aid-qua25>3.3.co;2-1	journal	January 2000
Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules Starcke, Jan Hendrik; Wormit, Michael; Dreuw, Andreas The Journal of Chemical Physics, Vol. 130, Issue 2 https://doi.org/10.1063/1.3048877	journal	January 2009
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
Second order many‐body perturbation approximations to the coupled cluster Green’s function Nooijen, Marcel; Snijders, Jaap G. The Journal of Chemical Physics, Vol. 102, Issue 4 https://doi.org/10.1063/1.468900	journal	January 1995
Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results Trofimov, A. B.; Stelter, G.; Schirmer, J. The Journal of Chemical Physics, Vol. 117, Issue 14 https://doi.org/10.1063/1.1504708	journal	October 2002
Can coupled cluster singles and doubles be approximated by a valence active space model? Beran, Gregory J. O.; Gwaltney, Steven R.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 117, Issue 7 https://doi.org/10.1063/1.1493181	journal	August 2002
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
Beyond the random-phase approximation: A new approximation scheme for the polarization propagator Schirmer, Jochen Physical Review A, Vol. 26, Issue 5 https://doi.org/10.1103/physreva.26.2395	journal	November 1982
Benchmarking Coupled Cluster Methods on Valence Singlet Excited States Kánnár, Dániel; Szalay, Péter G. Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct500495n	journal	July 2014
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
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) Ghigo, Giovanni; Roos, Björn O.; Malmqvist, Per-Åke Chemical Physics Letters, Vol. 396, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.08.032	journal	September 2004
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
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies Grimme, Stefan The Journal of Chemical Physics, Vol. 118, Issue 20 https://doi.org/10.1063/1.1569242	journal	May 2003
Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI Szalay, Péter G.; Bartlett, Rodney J. Chemical Physics Letters, Vol. 214, Issue 5 https://doi.org/10.1016/0009-2614(93)85670-j	journal	November 1993
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
Aspects of separability in the coupled cluster based direct methods for energy differences Mukhopadhyay, Debasis; Mukhopadhyay, Saroj; Chaudhuri, Rajat Theoretica Chimica Acta, Vol. 80, Issue 6 https://doi.org/10.1007/bf01119665	journal	January 1991
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model Gwaltney, Steven R.; Sherrill, C. David; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 113, Issue 9 https://doi.org/10.1063/1.1286597	journal	September 2000
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
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
Hartree–Fock exchange fitting basis sets for H to Rn Weigend, Florian Journal of Computational Chemistry, Vol. 29, Issue 2 https://doi.org/10.1002/jcc.20702	journal	January 2007
Progress in Time-Dependent Density-Functional Theory Casida, M. E.; Huix-Rotllant, M. Annual Review of Physical Chemistry, Vol. 63, Issue 1 https://doi.org/10.1146/annurev-physchem-032511-143803	journal	May 2012
Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals Krylov, Anna I.; Sherrill, C. David The Journal of Chemical Physics, Vol. 116, Issue 8 https://doi.org/10.1063/1.1445116	journal	February 2002
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
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz Lefrancois, Daniel; Wormit, Michael; Dreuw, Andreas The Journal of Chemical Physics, Vol. 143, Issue 12 https://doi.org/10.1063/1.4931653	journal	September 2015
Benchmarking the performance of time-dependent density functional methods Leang, Sarom S.; Zahariev, Federico; Gordon, Mark S. The Journal of Chemical Physics, Vol. 136, Issue 10 https://doi.org/10.1063/1.3689445	journal	March 2012
Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 107, Issue 17 https://doi.org/10.1063/1.474922	journal	November 1997
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
Automatic active space selection for the similarity transformed equations of motion coupled cluster method Dutta, Achintya Kumar; Nooijen, Marcel; Neese, Frank The Journal of Chemical Physics, Vol. 146, Issue 7 https://doi.org/10.1063/1.4976130	journal	February 2017
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
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A. The Journal of Chemical Physics, Vol. 129, Issue 10 https://doi.org/10.1063/1.2973541	journal	September 2008
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO Geertsen, Jan; Rittby, Magnus; Bartlett, Rodney J. Chemical Physics Letters, Vol. 164, Issue 1 https://doi.org/10.1016/0009-2614(89)85202-9	journal	December 1989
A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 106, Issue 15 https://doi.org/10.1063/1.474000	journal	April 1997
Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations Goings, Joshua J.; Caricato, Marco; Frisch, Michael J. The Journal of Chemical Physics, Vol. 141, Issue 16 https://doi.org/10.1063/1.4898709	journal	October 2014
Calculation of properties with the coupled-cluster method Monkhorst, Hendrik J. International Journal of Quantum Chemistry, Vol. 12, Issue S11 https://doi.org/10.1002/qua.560120850	journal	January 1977
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A. Journal of Chemical Theory and Computation, Vol. 5, Issue 9 https://doi.org/10.1021/ct900298e	journal	August 2009
The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States Liu, Xinle; Subotnik, Joseph E. Journal of Chemical Theory and Computation, Vol. 10, Issue 3 https://doi.org/10.1021/ct4009377	journal	February 2014
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
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/10.1080/00268979809482304	journal	May 1998
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
Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters Mewes, Stefanie A.; Plasser, Felix; Dreuw, Andreas The Journal of Chemical Physics, Vol. 143, Issue 17 https://doi.org/10.1063/1.4935178	journal	November 2015
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
Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods Rhee, Young Min; Head-Gordon, Martin The Journal of Physical Chemistry A, Vol. 111, Issue 24 https://doi.org/10.1021/jp068409j	journal	June 2007
Response functions in the CC3 iterative triple excitation model Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 103, Issue 17 https://doi.org/10.1063/1.470315	journal	November 1995
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions Head-Gordon, Martin; Rico, Rudolph J.; Oumi, Manabu Chemical Physics Letters, Vol. 219, Issue 1-2 https://doi.org/10.1016/0009-2614(94)00070-0	journal	March 1994
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
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost Liu, Xinle; Fatehi, Shervin; Shao, Yihan The Journal of Chemical Physics, Vol. 136, Issue 16 https://doi.org/10.1063/1.4705757	journal	April 2012
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space Krylov, Anna I. Annual Review of Physical Chemistry, Vol. 59, Issue 1 https://doi.org/10.1146/annurev.physchem.59.032607.093602	journal	May 2008
Inclusion of second-order correlation effects for the ground and singly-excited states suitable for the study of conical intersections: The CIS(2) model Laikov, Dimitri; Matsika, Spiridoula Chemical Physics Letters, Vol. 448, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.09.051	journal	November 2007
Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory Nakatsuji, H.; Hirao, K. The Journal of Chemical Physics, Vol. 68, Issue 5 https://doi.org/10.1063/1.436028	journal	March 1978
A linear response, coupled-cluster theory for excitation energy Sekino, Hideo; Bartlett, Rodney J. International Journal of Quantum Chemistry, Vol. 26, Issue S18 https://doi.org/10.1002/qua.560260826	journal	March 1984
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
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model Krylov, Anna I. Chemical Physics Letters, Vol. 338, Issue 4-6 https://doi.org/10.1016/s0009-2614(01)00287-1	journal	April 2001
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
Approximating electronically excited states with equation-of-motion linear coupled-cluster theory Byrd, Jason N.; Rishi, Varun; Perera, Ajith The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934232	journal	October 2015
Unphysical divergences in response theory Parker, Shane M.; Roy, Saswata; Furche, Filipp The Journal of Chemical Physics, Vol. 145, Issue 13 https://doi.org/10.1063/1.4963749	journal	October 2016
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
A tractable and accurate electronic structure method for static correlations: The perfect hextuples model Parkhill, John A.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 133, Issue 2 https://doi.org/10.1063/1.3456001	journal	July 2010
Theoretical models incorporating electron correlation Pople, John A.; Binkley, J. Stephen; Seeger, Rolf International Journal of Quantum Chemistry, Vol. 10, Issue S10 https://doi.org/10.1002/qua.560100802	journal	January 1976
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
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties Stanton, John F.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 98, Issue 9 https://doi.org/10.1063/1.464746	journal	May 1993
Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models Koch, Henrik; Christiansen, Ove; Jørgensen, Poul Chemical Physics Letters, Vol. 244, Issue 1-2 https://doi.org/10.1016/0009-2614(95)00914-p	journal	September 1995
Communication: Configuration interaction singles has a large systematic bias against charge-transfer states Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 135, Issue 7 https://doi.org/10.1063/1.3627152	journal	August 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
Calculation of 0–0 excitation energies of organic molecules by CIS(D) quantum chemical methods Grimme, Stefan; Izgorodina, Ekaterina I. Chemical Physics, Vol. 305, Issue 1-3 https://doi.org/10.1016/j.chemphys.2004.06.050	journal	October 2004
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co ^III (diiminato)(NPh) Aquilante, Francesco; Malmqvist, Per-Åke; Pedersen, Thomas Bondo Journal of Chemical Theory and Computation, Vol. 4, Issue 5 https://doi.org/10.1021/ct700263h	journal	April 2008
Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function Andersson, K. Theoretica Chimica Acta, Vol. 91, Issue 1 https://doi.org/10.1007/s002140050085	journal	January 1995
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
The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) Gdanitz, Robert J.; Ahlrichs, Reinhart Chemical Physics Letters, Vol. 143, Issue 5 https://doi.org/10.1016/0009-2614(88)87388-3	journal	January 1988
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
A worrisome failure of the CC2 coupled-cluster method when applied to ozone Pabst, Mathias; Köhn, Andreas; Gauss, Jürgen Chemical Physics Letters, Vol. 495, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.06.023	journal	July 2010
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes Small, David W.; Lawler, Keith V.; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 10, Issue 5 https://doi.org/10.1021/ct500112y	journal	April 2014
Toward a systematic molecular orbital theory for excited states Foresman, James B.; Head-Gordon, Martin; Pople, John A. The Journal of Physical Chemistry, Vol. 96, Issue 1 https://doi.org/10.1021/j100180a030	journal	January 1992
Simplified methods for equation-of-motion coupled-cluster excited state calculations Gwaltney, Steven R.; Nooijen, Marcel; Bartlett, Rodney J. Chemical Physics Letters, Vol. 248, Issue 3-4 https://doi.org/10.1016/0009-2614(95)01329-6	journal	January 1996
The CC3 model: An iterative coupled cluster approach including connected triples Koch, Henrik; Christiansen, Ove; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 106, Issue 5 https://doi.org/10.1063/1.473322	journal	February 1997
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model Krylov, Anna I.; Sherrill, C. David; Byrd, Edward F. C. The Journal of Chemical Physics, Vol. 109, Issue 24 https://doi.org/10.1063/1.477764	journal	December 1998
Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations Siegbahn, Per E. M. The Journal of Chemical Physics, Vol. 72, Issue 3 https://doi.org/10.1063/1.439365	journal	February 1980
Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory Nooijen *, Marcel; Shamasundar, K. R.; Mukherjee, Debashis Molecular Physics, Vol. 103, Issue 15-16 https://doi.org/10.1080/00268970500083952	journal	August 2005
Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states Shu, Yinan; Hohenstein, Edward G.; Levine, Benjamin G. The Journal of Chemical Physics, Vol. 142, Issue 2 https://doi.org/10.1063/1.4905124	journal	January 2015
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
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
Systematic truncation of the virtual space in multiconfigurational perturbation theory Aquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura The Journal of Chemical Physics, Vol. 131, Issue 3 https://doi.org/10.1063/1.3157463	journal	July 2009
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin Chemical Reviews, Vol. 105, Issue 11 https://doi.org/10.1021/cr0505627	journal	November 2005
Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure Nooijen, Marcel; Demel, Ondřej; Datta, Dipayan The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4866795	journal	February 2014
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations Stanton, John F.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 103, Issue 3 https://doi.org/10.1063/1.469817	journal	July 1995
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
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
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
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking Small, David W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 137, Issue 11 https://doi.org/10.1063/1.4751485	journal	September 2012
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
Spin-component-scaled electron correlation methods: SCS electron correlation methods Grimme, Stefan; Goerigk, Lars; Fink, Reinhold F. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 6 https://doi.org/10.1002/wcms.1110	journal	June 2012
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
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
Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states Sous, J.; Goel, P.; Nooijen, M. Molecular Physics, Vol. 112, Issue 5-6 https://doi.org/10.1080/00268976.2013.847216	journal	October 2013
Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories Nakatsuji, Hiroshi Chemical Physics Letters, Vol. 67, Issue 2-3 https://doi.org/10.1016/0009-2614(79)85172-6	journal	November 1979
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
The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking Harbach, Philipp H. P.; Wormit, Michael; Dreuw, Andreas The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4892418	journal	August 2014

Cited By (6)

Driven similarity renormalization group for excited states: A state-averaged perturbation theory Li, Chenyang; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 148, Issue 12 https://doi.org/10.1063/1.5019793	journal	March 2018
Perspective: Multireference coupled cluster theories of dynamical electron correlation Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 149, Issue 3 https://doi.org/10.1063/1.5039496	journal	July 2018
Communication: A mean field platform for excited state quantum chemistry Shea, Jacqueline A. R.; Neuscamman, Eric The Journal of Chemical Physics, Vol. 149, Issue 8 https://doi.org/10.1063/1.5045056	journal	August 2018
A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation Manna, Shovan; Ray, Suvonil Sinha; Chattopadhyay, Sudip The Journal of Chemical Physics, Vol. 151, Issue 6 https://doi.org/10.1063/1.5097657	journal	August 2019
Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory Wang, Shuhe; Li, Chenyang; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 151, Issue 4 https://doi.org/10.1063/1.5100175	journal	July 2019
Benchmarks for Electronically Excited States with CASSCF Methods Helmich-Paris, Benjamin Journal of Chemical Theory and Computation, Vol. 15, Issue 7 https://doi.org/10.1021/acs.jctc.9b00325	journal	May 2019

Similar Records

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 · OSTI ID:1474047

Li, Chenyang; Evangelista, Francesco A.

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

Journal Article · Mon Sep 20 00:00:00 EDT 2021 · Journal of Chemical Physics · OSTI ID:1474047

Li, Chenyang; Evangelista, Francesco A.

Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory

Journal Article · Wed Jul 31 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1474047

Wang, Shuhe; Li, Chenyang; Evangelista, Francesco A.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
Becke
three-parameter
Lee-Yang-Parr
transition moment
oscillator strengths
coupled-cluster methods
time dependent density functional theory
electronic excitation
renormalization and regularization
excitation energies
Karlsruhe basis sets
perturbation theory

Title: A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

Citation Formats

References (107)

Cited By (6)

Similar Records

Related Subjects