A low-cost approach to electronic excitation energies based on the driven similarity renormalization group
Abstract
Here, 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.
- Authors:
-
- Emory Univ., Atlanta, GA (United States). Dept. of Chemistry and Cherry Emerson Center for Scientific Computation
- Publication Date:
- Research Org.:
- Emory Univ., Atlanta, GA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); Alfred P. Sloan Foundation
- OSTI Identifier:
- 1474047
- Alternate Identifier(s):
- OSTI ID: 1375254
- Grant/Contract Number:
- SC0016004
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 147; Journal Issue: 7; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 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
Citation Formats
Li, Chenyang, Verma, Prakash, Hannon, Kevin P., and Evangelista, Francesco A. A low-cost approach to electronic excitation energies based on the driven similarity renormalization group. United States: N. p., 2017.
Web. doi:10.1063/1.4997480.
Li, Chenyang, Verma, Prakash, Hannon, Kevin P., & Evangelista, Francesco A. A low-cost approach to electronic excitation energies based on the driven similarity renormalization group. United States. https://doi.org/10.1063/1.4997480
Li, Chenyang, Verma, Prakash, Hannon, Kevin P., and Evangelista, Francesco A. Wed .
"A low-cost approach to electronic excitation energies based on the driven similarity renormalization group". United States. https://doi.org/10.1063/1.4997480. https://www.osti.gov/servlets/purl/1474047.
@article{osti_1474047,
title = {A low-cost approach to electronic excitation energies based on the driven similarity renormalization group},
author = {Li, Chenyang and Verma, Prakash and Hannon, Kevin P. and Evangelista, Francesco A.},
abstractNote = {Here, 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.},
doi = {10.1063/1.4997480},
journal = {Journal of Chemical Physics},
number = 7,
volume = 147,
place = {United States},
year = {2017},
month = {8}
}
Web of Science
Works referenced in this record:
Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction
journal, February 1999
- Head-Gordon, Martin; Oumi, Manabu; Maurice, David
- Molecular Physics, Vol. 96, Issue 4
An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory
journal, May 2016
- Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A.
- The Journal of Chemical Physics, Vol. 144, Issue 20
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH + , CO, and H 2 O
journal, September 1990
- Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 93, Issue 5
Coupled cluster response functions
journal, September 1990
- Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 93, Issue 5
Application of Hilbert-space coupled-cluster theory to simple ( model systems: Planar models
journal, April 1993
- Paldus, J.; Piecuch, P.; Pylypow, L.
- Physical Review A, Vol. 47, Issue 4
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
journal, July 2013
- Schapiro, Igor; Sivalingam, Kantharuban; Neese, Frank
- Journal of Chemical Theory and Computation, Vol. 9, Issue 8
Complete set of solutions of the generalized Bloch equation
journal, January 2000
- Kowalski, K.; Piecuch, P.
- International Journal of Quantum Chemistry, Vol. 80, Issue 45
In-Medium Similarity Renormalization Group For Nuclei
journal, June 2011
- Tsukiyama, K.; Bogner, S. K.; Schwenk, A.
- Physical Review Letters, Vol. 106, Issue 22
Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules
journal, January 2009
- Starcke, Jan Hendrik; Wormit, Michael; Dreuw, Andreas
- The Journal of Chemical Physics, Vol. 130, Issue 2
Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory
journal, December 2015
- Huntington, Lee M. J.; Demel, Ondřej; Nooijen, Marcel
- Journal of Chemical Theory and Computation, Vol. 12, Issue 1
Second order many‐body perturbation approximations to the coupled cluster Green’s function
journal, January 1995
- Nooijen, Marcel; Snijders, Jaap G.
- The Journal of Chemical Physics, Vol. 102, Issue 4
Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results
journal, October 2002
- Trofimov, A. B.; Stelter, G.; Schirmer, J.
- The Journal of Chemical Physics, Vol. 117, Issue 14
Can coupled cluster singles and doubles be approximated by a valence active space model?
journal, August 2002
- Beran, Gregory J. O.; Gwaltney, Steven R.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 117, Issue 7
Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators
journal, April 2016
- Li, Chenyang; Evangelista, Francesco A.
- The Journal of Chemical Physics, Vol. 144, Issue 16
Beyond the random-phase approximation: A new approximation scheme for the polarization propagator
journal, November 1982
- Schirmer, Jochen
- Physical Review A, Vol. 26, Issue 5
Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
journal, July 2014
- Kánnár, Dániel; Szalay, Péter G.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988
- Werner, Hans‐Joachim; Knowles, Peter J.
- The Journal of Chemical Physics, Vol. 89, Issue 9
A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 2
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004
- Ghigo, Giovanni; Roos, Björn O.; Malmqvist, Per-Åke
- Chemical Physics Letters, Vol. 396, Issue 1-3
Multireference equation-of-motion coupled cluster theory
journal, November 2012
- Datta, Dipayan; Nooijen, Marcel
- The Journal of Chemical Physics, Vol. 137, Issue 20
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
journal, May 2003
- Grimme, Stefan
- The Journal of Chemical Physics, Vol. 118, Issue 20
Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
journal, November 1993
- Szalay, Péter G.; Bartlett, Rodney J.
- Chemical Physics Letters, Vol. 214, Issue 5
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
journal, November 2015
- Tuna, Deniz; Lefrancois, Daniel; Wolański, Łukasz
- Journal of Chemical Theory and Computation, Vol. 11, Issue 12
Aspects of separability in the coupled cluster based direct methods for energy differences
journal, January 1991
- Mukhopadhyay, Debasis; Mukhopadhyay, Saroj; Chaudhuri, Rajat
- Theoretica Chimica Acta, Vol. 80, Issue 6
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model
journal, September 2000
- Gwaltney, Steven R.; Sherrill, C. David; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 113, Issue 9
Qualitative intruder-state problems in effective Hamiltonian theory and their solution through intermediate Hamiltonians
journal, June 1987
- Evangelisti, S.; Daudey, J. P.; Malrieu, J. P.
- Physical Review A, Vol. 35, Issue 12
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
journal, April 1988
- Knowles, Peter J.; Werner, Hans-Joachim
- Chemical Physics Letters, Vol. 145, Issue 6
Hartree–Fock exchange fitting basis sets for H to Rn
journal, January 2007
- Weigend, Florian
- Journal of Computational Chemistry, Vol. 29, Issue 2
Progress in Time-Dependent Density-Functional Theory
journal, May 2012
- Casida, M. E.; Huix-Rotllant, M.
- Annual Review of Physical Chemistry, Vol. 63, Issue 1
Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals
journal, February 2002
- Krylov, Anna I.; Sherrill, C. David
- The Journal of Chemical Physics, Vol. 116, Issue 8
A driven similarity renormalization group approach to quantum many-body problems
journal, August 2014
- Evangelista, Francesco A.
- The Journal of Chemical Physics, Vol. 141, Issue 5
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
journal, September 2015
- Lefrancois, Daniel; Wormit, Michael; Dreuw, Andreas
- The Journal of Chemical Physics, Vol. 143, Issue 12
Benchmarking the performance of time-dependent density functional methods
journal, March 2012
- Leang, Sarom S.; Zahariev, Federico; Gordon, Mark S.
- The Journal of Chemical Physics, Vol. 136, Issue 10
Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons
journal, November 1997
- Nooijen, Marcel; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 107, Issue 17
Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis
journal, April 2015
- Li, Chenyang; Evangelista, Francesco A.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 5
Normal order and extended Wick theorem for a multiconfiguration reference wave function
journal, July 1997
- Kutzelnigg, Werner; Mukherjee, Debashis
- The Journal of Chemical Physics, Vol. 107, Issue 2
Renormalization of Hamiltonians
journal, December 1993
- Głazek, Stanisław D.; Wilson, Kenneth G.
- Physical Review D, Vol. 48, Issue 12
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
journal, February 2017
- Dutta, Achintya Kumar; Nooijen, Marcel; Neese, Frank
- The Journal of Chemical Physics, Vol. 146, Issue 7
An orbital-invariant internally contracted multireference coupled cluster approach
journal, March 2011
- Evangelista, Francesco A.; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 134, Issue 11
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
journal, September 2008
- Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 129, Issue 10
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
journal, December 1989
- Geertsen, Jan; Rittby, Magnus; Bartlett, Rodney J.
- Chemical Physics Letters, Vol. 164, Issue 1
A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory
journal, April 1997
- Nooijen, Marcel; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 106, Issue 15
Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations
journal, October 2014
- Goings, Joshua J.; Caricato, Marco; Frisch, Michael J.
- The Journal of Chemical Physics, Vol. 141, Issue 16
Calculation of properties with the coupled-cluster method
journal, January 1977
- Monkhorst, Hendrik J.
- International Journal of Quantum Chemistry, Vol. 12, Issue S11
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
journal, August 2009
- Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 9
The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States
journal, February 2014
- Liu, Xinle; Subotnik, Joseph E.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 3
Can coupled-cluster theory treat conical intersections?
journal, July 2007
- Köhn, Andreas; Tajti, Attila
- The Journal of Chemical Physics, Vol. 127, Issue 4
A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998
- Mahapatra, U. S.; Datta, B.; Mukherjee, D.
- Molecular Physics, Vol. 94, Issue 1
Normal ordering and a Wick-like reduction theorem for fermions with respect to a multi-determinantal reference state
journal, August 1997
- Mukherjee, Debashis
- Chemical Physics Letters, Vol. 274, Issue 5-6
Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters
journal, November 2015
- Mewes, Stefanie A.; Plasser, Felix; Dreuw, Andreas
- The Journal of Chemical Physics, Vol. 143, Issue 17
n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
journal, November 2002
- Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul
- The Journal of Chemical Physics, Vol. 117, Issue 20
Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods
journal, June 2007
- Rhee, Young Min; Head-Gordon, Martin
- The Journal of Physical Chemistry A, Vol. 111, Issue 24
Response functions in the CC3 iterative triple excitation model
journal, November 1995
- Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 103, Issue 17
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
journal, March 1994
- Head-Gordon, Martin; Rico, Rudolph J.; Oumi, Manabu
- Chemical Physics Letters, Vol. 219, Issue 1-2
Internally contracted multireference coupled-cluster theory in a multistate framework
journal, February 2016
- Aoto, Yuri Alexandre; Köhn, Andreas
- The Journal of Chemical Physics, Vol. 144, Issue 7
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
- The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost
journal, April 2012
- Liu, Xinle; Fatehi, Shervin; Shao, Yihan
- The Journal of Chemical Physics, Vol. 136, Issue 16
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states
journal, May 1993
- Comeau, Donald C.; Bartlett, Rodney J.
- Chemical Physics Letters, Vol. 207, Issue 4-6
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008
- Krylov, Anna I.
- Annual Review of Physical Chemistry, Vol. 59, Issue 1
Inclusion of second-order correlation effects for the ground and singly-excited states suitable for the study of conical intersections: The CIS(2) model
journal, November 2007
- Laikov, Dimitri; Matsika, Spiridoula
- Chemical Physics Letters, Vol. 448, Issue 1-3
Cluster expansion of the wavefunction. Symmetry‐adapted‐cluster expansion, its variational determination, and extension of open‐shell orbital theory
journal, March 1978
- Nakatsuji, H.; Hirao, K.
- The Journal of Chemical Physics, Vol. 68, Issue 5
A linear response, coupled-cluster theory for excitation energy
journal, March 1984
- Sekino, Hideo; Bartlett, Rodney J.
- International Journal of Quantum Chemistry, Vol. 26, Issue S18
Driven similarity renormalization group: Third-order multireference perturbation theory
journal, March 2017
- Li, Chenyang; Evangelista, Francesco A.
- The Journal of Chemical Physics, Vol. 146, Issue 12
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
journal, April 2001
- Krylov, Anna I.
- Chemical Physics Letters, Vol. 338, Issue 4-6
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach
journal, September 2004
- Angeli, Celestino; Borini, Stefano; Cestari, Mirko
- The Journal of Chemical Physics, Vol. 121, Issue 9
Approximating electronically excited states with equation-of-motion linear coupled-cluster theory
journal, October 2015
- Byrd, Jason N.; Rishi, Varun; Perera, Ajith
- The Journal of Chemical Physics, Vol. 143, Issue 16
Unphysical divergences in response theory
journal, October 2016
- Parker, Shane M.; Roy, Saswata; Furche, Filipp
- The Journal of Chemical Physics, Vol. 145, Issue 13
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
journal, December 2011
- Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely
- Chemical Reviews, Vol. 112, Issue 1
A tractable and accurate electronic structure method for static correlations: The perfect hextuples model
journal, July 2010
- Parkhill, John A.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 133, Issue 2
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
Theoretical models incorporating electron correlation
journal, January 1976
- Pople, John A.; Binkley, J. Stephen; Seeger, Rolf
- International Journal of Quantum Chemistry, Vol. 10, Issue S10
Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992
- Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
- The Journal of Chemical Physics, Vol. 96, Issue 2
Introduction of n -electron valence states for multireference perturbation theory
journal, June 2001
- Angeli, C.; Cimiraglia, R.; Evangelisti, S.
- The Journal of Chemical Physics, Vol. 114, Issue 23
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993
- Stanton, John F.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 98, Issue 9
Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models
journal, September 1995
- Koch, Henrik; Christiansen, Ove; Jørgensen, Poul
- Chemical Physics Letters, Vol. 244, Issue 1-2
Communication: Configuration interaction singles has a large systematic bias against charge-transfer states
journal, August 2011
- Subotnik, Joseph E.
- The Journal of Chemical Physics, Vol. 135, Issue 7
Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods
journal, September 2013
- Gozem, Samer; Melaccio, Federico; Lindh, Roland
- Journal of Chemical Theory and Computation, Vol. 9, Issue 10
Calculation of 0–0 excitation energies of organic molecules by CIS(D) quantum chemical methods
journal, October 2004
- Grimme, Stefan; Izgorodina, Ekaterina I.
- Chemical Physics, Vol. 305, Issue 1-3
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co III (diiminato)(NPh)
journal, April 2008
- Aquilante, Francesco; Malmqvist, Per-Åke; Pedersen, Thomas Bondo
- Journal of Chemical Theory and Computation, Vol. 4, Issue 5
Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function
journal, January 1995
- Andersson, K.
- Theoretica Chimica Acta, Vol. 91, Issue 1
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
journal, April 2008
- Schreiber, Marko; Silva-Junior, Mario R.; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 128, Issue 13
The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)
journal, January 1988
- Gdanitz, Robert J.; Ahlrichs, Reinhart
- Chemical Physics Letters, Vol. 143, Issue 5
Excited states with internally contracted multireference coupled-cluster linear response theory
journal, April 2014
- Samanta, Pradipta Kumar; Mukherjee, Debashis; Hanauer, Matthias
- The Journal of Chemical Physics, Vol. 140, Issue 13
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
journal, October 2011
- Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
A worrisome failure of the CC2 coupled-cluster method when applied to ozone
journal, July 2010
- Pabst, Mathias; Köhn, Andreas; Gauss, Jürgen
- Chemical Physics Letters, Vol. 495, Issue 1-3
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes
journal, April 2014
- Small, David W.; Lawler, Keith V.; Head-Gordon, Martin
- Journal of Chemical Theory and Computation, Vol. 10, Issue 5
Toward a systematic molecular orbital theory for excited states
journal, January 1992
- Foresman, James B.; Head-Gordon, Martin; Pople, John A.
- The Journal of Physical Chemistry, Vol. 96, Issue 1
Simplified methods for equation-of-motion coupled-cluster excited state calculations
journal, January 1996
- Gwaltney, Steven R.; Nooijen, Marcel; Bartlett, Rodney J.
- Chemical Physics Letters, Vol. 248, Issue 3-4
The CC3 model: An iterative coupled cluster approach including connected triples
journal, February 1997
- Koch, Henrik; Christiansen, Ove; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 106, Issue 5
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
journal, December 1998
- Krylov, Anna I.; Sherrill, C. David; Byrd, Edward F. C.
- The Journal of Chemical Physics, Vol. 109, Issue 24
Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations
journal, February 1980
- Siegbahn, Per E. M.
- The Journal of Chemical Physics, Vol. 72, Issue 3
Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory
journal, August 2005
- Nooijen *, Marcel; Shamasundar, K. R.; Mukherjee, Debashis
- Molecular Physics, Vol. 103, Issue 15-16
Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states
journal, January 2015
- Shu, Yinan; Hohenstein, Edward G.; Levine, Benjamin G.
- The Journal of Chemical Physics, Vol. 142, Issue 2
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005
- Weigend, Florian; Ahlrichs, Reinhart
- Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Systematic truncation of the virtual space in multiconfigurational perturbation theory
journal, July 2009
- Aquilante, Francesco; Todorova, Tanya Kumanova; Gagliardi, Laura
- The Journal of Chemical Physics, Vol. 131, Issue 3
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005
- Dreuw, Andreas; Head-Gordon, Martin
- Chemical Reviews, Vol. 105, Issue 11
Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure
journal, February 2014
- Nooijen, Marcel; Demel, Ondřej; Datta, Dipayan
- The Journal of Chemical Physics, Vol. 140, Issue 8
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr
journal, January 2005
- Hättig, Christof
- Phys. Chem. Chem. Phys., Vol. 7, Issue 1
The second-order approximate coupled cluster singles and doubles model CC2
journal, September 1995
- Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
- Chemical Physics Letters, Vol. 243, Issue 5-6
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
journal, July 1995
- Stanton, John F.; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 103, Issue 3
A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications
journal, April 1999
- Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis
- The Journal of Chemical Physics, Vol. 110, Issue 13
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
journal, November 2010
- Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 133, Issue 17
The In-Medium Similarity Renormalization Group: A novel ab initio method for nuclei
journal, March 2016
- Hergert, H.; Bogner, S. K.; Morris, T. D.
- Physics Reports, Vol. 621
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking
journal, September 2012
- Small, David W.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 137, Issue 11
Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
journal, May 2011
- Hanauer, Matthias; Köhn, Andreas
- The Journal of Chemical Physics, Vol. 134, Issue 20
Spin-component-scaled electron correlation methods: SCS electron correlation methods
journal, June 2012
- Grimme, Stefan; Goerigk, Lars; Fink, Reinhold F.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 6
Second-order perturbation theory with a CASSCF reference function
journal, July 1990
- Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
journal, April 2013
- Demel, Ondřej; Datta, Dipayan; Nooijen, Marcel
- The Journal of Chemical Physics, Vol. 138, Issue 13
Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states
journal, October 2013
- Sous, J.; Goel, P.; Nooijen, M.
- Molecular Physics, Vol. 112, Issue 5-6
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986
- Perdew, John P.
- Physical Review B, Vol. 33, Issue 12
Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories
journal, November 1979
- Nakatsuji, Hiroshi
- Chemical Physics Letters, Vol. 67, Issue 2-3
New perspectives in multireference perturbation theory: the n-electron valence state approach
journal, December 2006
- Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo
- Theoretical Chemistry Accounts, Vol. 117, Issue 5-6
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking
journal, August 2014
- Harbach, Philipp H. P.; Wormit, Michael; Dreuw, Andreas
- The Journal of Chemical Physics, Vol. 141, Issue 6
Works referencing / citing this record:
Driven similarity renormalization group for excited states: A state-averaged perturbation theory
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- Li, Chenyang; Evangelista, Francesco A.
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Perspective: Multireference coupled cluster theories of dynamical electron correlation
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- Evangelista, Francesco A.
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Communication: A mean field platform for excited state quantum chemistry
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- Shea, Jacqueline A. R.; Neuscamman, Eric
- The Journal of Chemical Physics, Vol. 149, Issue 8
A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation
journal, August 2019
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- The Journal of Chemical Physics, Vol. 151, Issue 6
Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory
journal, July 2019
- Wang, Shuhe; Li, Chenyang; Evangelista, Francesco A.
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