Accelerating convergence of equation-of-motion coupled-cluster computations using the semi-stochastic CC( P ; Q ) formalism

Yuwono, Stephen H.; Chakraborty, Arnab; Emiliano Deustua, J.; Shen, Jun; Piecuch, Piotr

doi:10.1080/00268976.2020.1817592

Accelerating convergence of equation-of-motion coupled-cluster computations using the semi-stochastic CC( P ; Q ) formalism

Journal Article · Thu Sep 17 04:00:00 EDT 2020 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2020.1817592· OSTI ID:1849381

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Department of Chemistry, Michigan State University, East Lansing, MI, USA; OSTI
Department of Chemistry, Michigan State University, East Lansing, MI, USA
Department of Chemistry, Michigan State University, East Lansing, MI, USA; Department of Physics & Astronomy, Michigan State University, East Lansing, MI, USA

Not provided.

Research Organization:: Michigan State Univ., East Lansing, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-01ER15228

OSTI ID:: 1849381

Journal Information:: Molecular Physics, Journal Name: Molecular Physics Journal Issue: 19-20 Vol. 118; ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

References (97)

A Critical Assessment of Coupled Cluster Method in Quantum Chemistry Paldus, Josef; Li, Xiangzhu; Prigogine, I. Advances in Chemical Physics: Prigogine/Advances https://doi.org/10.1002/9780470141694.ch1	book	January 1999
Stochastic Coupled Cluster Theory Thom, Alex J. W. Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.263004	journal	December 2010
Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods Watts, John D.; Bartlett, Rodney J. Chemical Physics Letters, Vol. 258, Issue 5-6 https://doi.org/10.1016/0009-2614(96)00708-7	journal	August 1996
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations Kucharski, Stanislaw A.; Bartlett, Rodney J. Theoretica Chimica Acta, Vol. 80, Issue 4-5 https://doi.org/10.1007/BF01117419	journal	January 1991
Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations Olsen, Jeppe; De Meŕas, Alfredo M. Sánchez; Jensen, Hans Jørgen Aa. Chemical Physics Letters, Vol. 154, Issue 4 https://doi.org/10.1016/0009-2614(89)85373-4	journal	January 1989
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method Tubman, Norm M.; Freeman, C. Daniel; Levine, Daniel S. Journal of Chemical Theory and Computation, Vol. 16, Issue 4 https://doi.org/10.1021/acs.jctc.8b00536	journal	March 2020
Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule Paldus, J.; Čížek, J.; Shavitt, I. Physical Review A, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevA.5.50	journal	January 1972
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
Geometries and adiabatic excitation energies of the low-lying valence states of CNC, C ₂ N, N ₃ and NCO studied with the electron-attached and ionized equation-of-motion coupled-cluster methodologies Hansen, Jared A.; Piecuch, Piotr; Lutz, Jesse J. Physica Scripta, Vol. 84, Issue 2 https://doi.org/10.1088/0031-8949/84/02/028110	journal	July 2011
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 full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Purvis, George D.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 76, Issue 4 https://doi.org/10.1063/1.443164	journal	February 1982
Cluster expansion of the wavefunction. Excited states Nakatsuji, N. Chemical Physics Letters, Vol. 59, Issue 2 https://doi.org/10.1016/0009-2614(78)89113-1	journal	November 1978
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
Recent developments in the general atomic and molecular electronic structure system Barca, Giuseppe M. J.; Bertoni, Colleen; Carrington, Laura The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005188	journal	April 2020
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
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods Neufeld, Verena A.; Thom, Alex J. W. Journal of Chemical Theory and Computation, Vol. 16, Issue 3 https://doi.org/10.1021/acs.jctc.9b01023	journal	January 2020
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states Kowalski, Karol; Piecuch, Piotr The Journal of Chemical Physics, Vol. 120, Issue 4 https://doi.org/10.1063/1.1632474	journal	January 2004
Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules Włoch, Marta; Gour, Jeffrey R.; Kowalski, Karol The Journal of Chemical Physics, Vol. 122, Issue 21 https://doi.org/10.1063/1.1924596	journal	June 2005
Low-lying valence excited states of CNC, C ₂ N, N ₃ , and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies Ehara, Masahiro; Gour, Jeffery R.; Piecuch, Piotr Molecular Physics, Vol. 107, Issue 8-12 https://doi.org/10.1080/00268970802672668	journal	April 2009
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt Gour, Jeffrey R.; Piecuch, Piotr; Włoch, Marta The Journal of Chemical Physics, Vol. 123, Issue 13 https://doi.org/10.1063/1.2042452	journal	October 2005
Active-space coupled-cluster study of electronic states of Be3 Kowalski, Karol; Hirata, So; Włoch, Marta The Journal of Chemical Physics, Vol. 123, Issue 7 https://doi.org/10.1063/1.2001656	journal	August 2005
Reference Energies for Double Excitations Loos, Pierre-François; Boggio-Pasqua, Martial; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01205	journal	January 2019
Time‐dependent coupled cluster approach: Excitation energy calculation using an orthogonally spin‐adapted formalism Takahashi, M.; Paldus, J. The Journal of Chemical Physics, Vol. 85, Issue 3 https://doi.org/10.1063/1.451241	journal	August 1986
The XΣg+1, BΔg1, and B′Σg+1 states of C2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks Sherrill, C. David; Piecuch, Piotr The Journal of Chemical Physics, Vol. 122, Issue 12 https://doi.org/10.1063/1.1867379	journal	March 2005
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules Loos, Pierre-François; Lipparini, Filippo; Boggio-Pasqua, Martial Journal of Chemical Theory and Computation, Vol. 16, Issue 3 https://doi.org/10.1021/acs.jctc.9b01216	journal	January 2020
Efficient Heat-Bath Sampling in Fock Space Holmes, Adam A.; Changlani, Hitesh J.; Umrigar, C. J. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01170	journal	March 2016
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt Kowalski, Karol; Piecuch, Piotr The Journal of Chemical Physics, Vol. 115, Issue 2 https://doi.org/10.1063/1.1378323	journal	July 2001
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis Hirata, So; Nooijen, Marcel; Grabowski, Ireneusz The Journal of Chemical Physics, Vol. 114, Issue 9 https://doi.org/10.1063/1.1346578	journal	March 2001
Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods Shen, Jun; Piecuch, Piotr Chemical Physics, Vol. 401 https://doi.org/10.1016/j.chemphys.2011.11.033	journal	June 2012
Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory Christiansen, Ove; Koch, Henrik; Jørgensen, Poul Chemical Physics Letters, Vol. 256, Issue 1-2 https://doi.org/10.1016/0009-2614(96)00394-6	journal	June 1996
New Investigations of the A2Δ-X2Π Band System in the CH Radical and a New Reduction of the Vibration-Rotation Spectrum of CH from the ATMOS Spectra Zachwieja, M. Journal of Molecular Spectroscopy, Vol. 170, Issue 2 https://doi.org/10.1006/jmsp.1995.1072	journal	April 1995
Gaussian Basis Sets for Molecular Calculations Dunning, Thom. H.; Hay, P. Jeffrey Methods of Electronic Structure Theory https://doi.org/10.1007/978-1-4757-0887-5_1	book	January 1977
The full CCSDT model for molecular electronic structure Noga, Jozef; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452353	journal	June 1987
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods Čížek, Jiří The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727484	journal	December 1966
Higher-order equation-of-motion coupled-cluster methods Hirata, So The Journal of Chemical Physics, Vol. 121, Issue 1 https://doi.org/10.1063/1.1753556	journal	January 2004
Combining active-space coupled-cluster approaches with moment energy corrections via the CC( P ; Q ) methodology: connected quadruple excitations Bauman, Nicholas P.; Shen, Jun; Piecuch, Piotr Molecular Physics, Vol. 115, Issue 21-22 https://doi.org/10.1080/00268976.2017.1350291	journal	January 2017
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo Cleland, Deidre; Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 132, Issue 4 https://doi.org/10.1063/1.3302277	journal	January 2010
Linked coupled cluster Monte Carlo Franklin, R. S. T.; Spencer, J. S.; Zoccante, A. The Journal of Chemical Physics, Vol. 144, Issue 4 https://doi.org/10.1063/1.4940317	journal	January 2016
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies Fradelos, Georgios; Lutz, Jesse J.; Wesołowski, Tomasz A. Journal of Chemical Theory and Computation, Vol. 7, Issue 6 https://doi.org/10.1021/ct200101x	journal	May 2011
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory Sharma, Sandeep; Holmes, Adam A.; Jeanmairet, Guillaume Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01028	journal	March 2017
Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets Kánnár, Dániel; Tajti, Attila; Szalay, Péter G. Journal of Chemical Theory and Computation, Vol. 13, Issue 1 https://doi.org/10.1021/acs.jctc.6b00875	journal	December 2016
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy Schriber, Jeffrey B.; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4948308	journal	April 2016
On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules Cizek, Jiri 01/01/1969 https://doi.org/10.1002/9780470143599.ch2	book	January 2007
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
The linked singles and doubles model: An approximate theory of electron correlation based on the coupled‐cluster ansatz Cullen, John M.; Zerner, Michael C. The Journal of Chemical Physics, Vol. 77, Issue 8 https://doi.org/10.1063/1.444319	journal	October 1982
Active-space coupled-cluster methods Piecuch, Piotr Molecular Physics, Vol. 108, Issue 21-23 https://doi.org/10.1080/00268976.2010.522608	journal	November 2010
A deterministic alternative to the full configuration interaction quantum Monte Carlo method Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y. The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4955109	journal	July 2016
Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations Łoch, Marta W.; Lodriguito, Maricris D.; Piecuch†, Piotr Molecular Physics, Vol. 104, Issue 13-14 https://doi.org/10.1080/00268970600659586	journal	July 2006
Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches Piecuch, Piotr; Gour, Jeffrey R.; Włoch, Marta International Journal of Quantum Chemistry, Vol. 109, Issue 14 https://doi.org/10.1002/qua.22367	journal	November 2009
Bound states of a many-particle system Coester, F. Nuclear Physics, Vol. 7 https://doi.org/10.1016/0029-5582(58)90280-3	journal	June 1958
An extension of the coupled cluster formalism to excited states (I) Emrich, K. Nuclear Physics A, Vol. 351, Issue 3 https://doi.org/10.1016/0375-9474(81)90179-2	journal	January 1981
Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions Deustua, J. Emiliano; Magoulas, Ilias; Shen, Jun The Journal of Chemical Physics, Vol. 149, Issue 15 https://doi.org/10.1063/1.5055769	journal	October 2018
Short-range correlations in nuclear wave functions Coester, F.; Kümmel, H. Nuclear Physics, Vol. 17 https://doi.org/10.1016/0029-5582(60)90140-1	journal	June 1960
Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution Blunt, N. S.; Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4986963	journal	June 2017
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project Spencer, J. S.; Blunt, N. S.; Vigor, W. A. Journal of Open Research Software, Vol. 3 https://doi.org/10.5334/jors.bw	journal	November 2015
Coupled-cluster theory in quantum chemistry Bartlett, Rodney J.; Musiał, Monika Reviews of Modern Physics, Vol. 79, Issue 1 https://doi.org/10.1103/RevModPhys.79.291	journal	February 2007
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas Spencer, James S.; Thom, Alex J. W. The Journal of Chemical Physics, Vol. 144, Issue 8 https://doi.org/10.1063/1.4942173	journal	February 2016
New Spectroscopic Analysis of theB2Σ−–X2Π Band System of the CH Molecule Kepa, R.; Para, A.; Rytel, M. Journal of Molecular Spectroscopy, Vol. 178, Issue 2 https://doi.org/10.1006/jmsp.1996.0173	journal	August 1996
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
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
Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States Fan, Peng-Dong; Kamiya, Muneaki; Hirata, So Journal of Chemical Theory and Computation, Vol. 3, Issue 3 https://doi.org/10.1021/ct600270c	journal	March 2007
Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach Dobrautz, Werner; Smart, Simon D.; Alavi, Ali The Journal of Chemical Physics, Vol. 151, Issue 9 https://doi.org/10.1063/1.5108908	journal	September 2019
A new implementation of the full CCSDT model for molecular electronic structure Scuseria, Gustavo E.; Schaefer, Henry F. Chemical Physics Letters, Vol. 152, Issue 4-5 https://doi.org/10.1016/0009-2614(88)80110-6	journal	November 1988
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
Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states Shiozaki, Toru; Hirao, Kimihiko; Hirata, So The Journal of Chemical Physics, Vol. 126, Issue 24 https://doi.org/10.1063/1.2741262	journal	June 2007
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up Spencer, James S.; Blunt, Nick S.; Choi, Seonghoon Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01217	journal	January 2019
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space Booth, George H.; Thom, Alex J. W.; Alavi, Ali The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3193710	journal	January 2009
Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results Kowalski, Karol; Piecuch, Piotr Chemical Physics Letters, Vol. 347, Issue 1-3 https://doi.org/10.1016/S0009-2614(01)01010-7	journal	October 2001
A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism Mukherjee, D.; Mukherjee, P. K. Chemical Physics, Vol. 39, Issue 3 https://doi.org/10.1016/0301-0104(79)80153-6	journal	June 1979
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals Piecuch, Piotr; Włoch, Marta; Gour, Jeffrey R. Chemical Physics Letters, Vol. 418, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.10.116	journal	February 2006
An excited-state approach within full configuration interaction quantum Monte Carlo Blunt, N. S.; Smart, Simon D.; Booth, George H. The Journal of Chemical Physics, Vol. 143, Issue 13 https://doi.org/10.1063/1.4932595	journal	October 2015
Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies Watts, John D.; Bartlett, Rodney J. Chemical Physics Letters, Vol. 233, Issue 1-2 https://doi.org/10.1016/0009-2614(94)01434-W	journal	February 1995
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms Dunning, Thom H. The Journal of Chemical Physics, Vol. 53, Issue 7 https://doi.org/10.1063/1.1674408	journal	October 1970
Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems: A Benchmark Study ^† Włoch, Marta; Gour, Jeffrey R.; Piecuch, Piotr The Journal of Physical Chemistry A, Vol. 111, Issue 44 https://doi.org/10.1021/jp072535l	journal	November 2007
Combining active-space coupled-cluster methods with moment energy corrections via the CC( P ; Q ) methodology, with benchmark calculations for biradical transition states Shen, Jun; Piecuch, Piotr The Journal of Chemical Physics, Vol. 136, Issue 14 https://doi.org/10.1063/1.3700802	journal	April 2012
Some aspects of the time-dependent coupled-cluster approach to dynamic response functions Dalgaard, Esper; Monkhorst, Hendrik J. Physical Review A, Vol. 28, Issue 3 https://doi.org/10.1103/PhysRevA.28.1217	journal	September 1983
Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water Lutz, Jesse J.; Piecuch, Piotr Computational and Theoretical Chemistry, Vol. 1040-1041 https://doi.org/10.1016/j.comptc.2014.05.008	journal	July 2014
The coupled‐cluster single, double, triple, and quadruple excitation method Kucharski, Stanislaw A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 97, Issue 6 https://doi.org/10.1063/1.463930	journal	September 1992
Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations Deustua, J. Emiliano; Yuwono, Stephen H.; Shen, Jun The Journal of Chemical Physics, Vol. 150, Issue 11 https://doi.org/10.1063/1.5090346	journal	March 2019
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
Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies Piecuch, Piotr; Hansen, Jared A.; Ajala, Adeayo O. Molecular Physics, Vol. 113, Issue 19-20 https://doi.org/10.1080/00268976.2015.1076901	journal	September 2015
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
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach Kowalski, Karol; Piecuch, Piotr The Journal of Chemical Physics, Vol. 113, Issue 19 https://doi.org/10.1063/1.1318757	journal	November 2000
Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 105, Issue 4 https://doi.org/10.1063/1.472007	journal	July 1996
Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods Gour, Jeffrey R.; Piecuch, Piotr The Journal of Chemical Physics, Vol. 125, Issue 23 https://doi.org/10.1063/1.2409289	journal	December 2006
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method Kucharski, Stanisław A.; Włoch, Marta; Musiał, Monika The Journal of Chemical Physics, Vol. 115, Issue 18 https://doi.org/10.1063/1.1416173	journal	November 2001
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
Molecular Spectra and Molecular Structure Huber, K. P.; Herzberg, G. https://doi.org/10.1007/978-1-4757-0961-2	book	January 1979
Application of the CC( P ; Q ) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer Magoulas, Ilias; Bauman, Nicholas P.; Shen, Jun The Journal of Physical Chemistry A, Vol. 122, Issue 5 https://doi.org/10.1021/acs.jpca.7b10892	journal	January 2018
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
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling Holmes, Adam A.; Tubman, Norm M.; Umrigar, C. J. Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00407	journal	August 2016
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
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 121, Issue 19 https://doi.org/10.1063/1.1805494	journal	November 2004
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo Ghanem, Khaldoon; Lozovoi, Alexander Y.; Alavi, Ali The Journal of Chemical Physics, Vol. 151, Issue 22 https://doi.org/10.1063/1.5134006	journal	December 2019
Coupled‐cluster method truncated at quadruples Oliphant, Nevin; Adamowicz, Ludwik The Journal of Chemical Physics, Vol. 95, Issue 9 https://doi.org/10.1063/1.461534	journal	November 1991
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian Piecuch, Piotr; Włoch, Marta The Journal of Chemical Physics, Vol. 123, Issue 22 https://doi.org/10.1063/1.2137318	journal	December 2005
Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions Deustua, J. Emiliano; Shen, Jun; Piecuch, Piotr Physical Review Letters, Vol. 119, Issue 22 https://doi.org/10.1103/PhysRevLett.119.223003	journal	November 2017

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