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; Piecuch, Piotr

doi:10.1063/1.5090346

Title: Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations

Journal Article · Fri Mar 15 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5090346· OSTI ID:1593454

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

The recently introduced idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J.E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)] is extended to excited electronic states via the equation-of-motion (EOM) CC methodology. The advantages of the new method are illustrated by calculations aimed at recovering the ground- and excited-state energies of the CH⁺ molecule at the equilibrium and stretched geometries resulting from the EOMCC calculations with a full treatment of singles, doubles, and triples.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)

Grant/Contract Number:: FG02-01ER15228; CHE-1763371

OSTI ID:: 1593454

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 11; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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References (93)

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 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
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
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
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
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
Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)] Noga, J.; Bartlett, R. J. The Journal of Chemical Physics, Vol. 89, Issue 5 https://doi.org/10.1063/1.455742	journal	September 1988
An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo Booth, George H.; Cleland, Deidre; Alavi, Ali The Journal of Chemical Physics, Vol. 137, Issue 16 https://doi.org/10.1063/1.4762445	journal	October 2012
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
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
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
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
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
Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions Shen, Jun; Piecuch, Piotr The Journal of Chemical Physics, Vol. 138, Issue 19 https://doi.org/10.1063/1.4803883	journal	May 2013
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
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
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
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
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
Communication: An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo Blunt, Nick S. The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5037923	journal	June 2018
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
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
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application Blunt, N. S.; Smart, Simon D.; Kersten, J. A. F. The Journal of Chemical Physics, Vol. 142, Issue 18 https://doi.org/10.1063/1.4920975	journal	May 2015
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
Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices Shen, Jun; Piecuch, Piotr Molecular Physics, Vol. 112, Issue 5-6 https://doi.org/10.1080/00268976.2014.886397	journal	February 2014
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
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
Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)] Hirata, So; Nooijen, Marcel; Grabowski, Ireneusz The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1388549	journal	August 2001
Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method with Multireference Quasidegenerate Perturbation Theory near a Conical Intersection and along a Photodissociation Coordinate in Ammonia Nangia, Shikha; Truhlar, Donald G.; McGuire, Michael J. The Journal of Physical Chemistry A, Vol. 109, Issue 51 https://doi.org/10.1021/jp0556355	journal	December 2005
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
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
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
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
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
High-order electron-correlation methods with scalar relativistic and spin-orbit corrections Hirata, So; Yanai, Takeshi; Harrison, Robert J. The Journal of Chemical Physics, Vol. 126, Issue 2 https://doi.org/10.1063/1.2423005	journal	January 2007
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion Scott, Charles J. C.; Thom, Alex J. W. The Journal of Chemical Physics, Vol. 147, Issue 12 https://doi.org/10.1063/1.4991795	journal	September 2017
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
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
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
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
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
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
Economical Doubly Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle–One-Hole and Four-Particle–Two-Hole Excitations Ajala, Adeayo O.; Shen, Jun; Piecuch, Piotr The Journal of Physical Chemistry A, Vol. 121, Issue 18 https://doi.org/10.1021/acs.jpca.6b11393	journal	April 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
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
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
Multireference coupled‐cluster method using a single‐reference formalism Oliphant, Nevin; Adamowicz, Ludwik The Journal of Chemical Physics, Vol. 94, Issue 2 https://doi.org/10.1063/1.460031	journal	January 1991
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
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
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
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
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
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 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
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
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
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
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
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo Vigor, W. A.; Spencer, J. S.; Bearpark, M. J. The Journal of Chemical Physics, Vol. 144, Issue 9 https://doi.org/10.1063/1.4943113	journal	March 2016
Erratum: “Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method” [J. Chem. Phys. 146, 044107 (2017)] Jeanmairet, Guillaume; Sharma, Sandeep; Alavi, Ali The Journal of Chemical Physics, Vol. 146, Issue 23 https://doi.org/10.1063/1.4986407	journal	June 2017
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
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
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
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
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
Monte Carlo Methods in Ab Initio Quantum Chemistry Hammond, B. L.; Lester, W. A.; Reynolds, P. J. https://doi.org/10.1142/1170	book	March 1994
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method Jeanmairet, Guillaume; Sharma, Sandeep; Alavi, Ali The Journal of Chemical Physics, Vol. 146, Issue 4 https://doi.org/10.1063/1.4974177	journal	January 2017
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
Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC( P ; Q ) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical Systems Shen, Jun; Piecuch, Piotr Journal of Chemical Theory and Computation, Vol. 8, Issue 12 https://doi.org/10.1021/ct300762m	journal	September 2012
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
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
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
Linear-scaling and parallelisable algorithms for stochastic quantum chemistry Booth, George H.; Smart, Simon D.; Alavi, Ali Molecular Physics, Vol. 112, Issue 14 https://doi.org/10.1080/00268976.2013.877165	journal	January 2014
State‐selective multireference coupled‐cluster theory employing the single‐reference formalism: Implementation and application to the H ₈ model system Piecuch, Piotr; Adamowicz, Ludwik The Journal of Chemical Physics, Vol. 100, Issue 8 https://doi.org/10.1063/1.467143	journal	April 1994
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
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
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 state‐selective multireference coupled‐cluster theory employing the single‐reference formalism Piecuch, Piotr; Oliphant, Nevin; Adamowicz, Ludwik The Journal of Chemical Physics, Vol. 99, Issue 3 https://doi.org/10.1063/1.466179	journal	August 1993
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
Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches Piecuch, Piotr; Kucharski, Stanisław A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478517	journal	April 1999
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
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
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
Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies Piecuch, Piotr; Hansen, Jared A.; Ajala, Adeayo O. Taylor & Francis https://doi.org/10.6084/m9.figshare.1568589.v1	text	January 2015
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion Scott, Cjc; Thom, Ajw Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.13428	text	January 2017
Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies Piecuch, Piotr; Hansen, Jared A.; Ajala, Adeayo O. Taylor & Francis https://doi.org/10.6084/m9.figshare.1568589.v3	text	January 2015
Monte Carlo methods Gopalsamy, K. University of Calgary https://doi.org/10.11575/prism/18014	null	January 1970
Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies Piecuch, Piotr; Hansen, Jared A.; Ajala, Adeayo O. Taylor & Francis https://doi.org/10.6084/m9.figshare.1568589.v2	text	January 2015
An explicitly correlated approach to basis set incompleteness in Full Configuration Interaction Quantum Monte Carlo Booth, George H.; Cleland, Deidre; Alavi, Ali arXiv https://doi.org/10.48550/arxiv.1208.0980	text	January 2012
Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application Blunt, N. S.; Smart, Simon D.; Kersten, J. A. F. arXiv https://doi.org/10.48550/arxiv.1502.04847	text	January 2015
An excited-state approach within full configuration interaction quantum Monte Carlo Blunt, N. S.; Smart, Simon D.; Booth, George H. arXiv https://doi.org/10.48550/arxiv.1508.04680	text	January 2015
Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas Spencer, James S.; Thom, Alex J. W. arXiv https://doi.org/10.48550/arxiv.1511.05752	text	January 2015
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 arXiv https://doi.org/10.48550/arxiv.1704.00864	text	January 2017

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