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Title: High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons

Abstract

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC(P;Q) formalism with the stochastic configuration interaction (CI) and CC Quantum Monte Carlo (QMC) propagations. This article extends our initial study [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)], which focused on recovering the energies obtained with the CC method with singles, doubles, and triples (CCSDT) using the information extracted from full CI QMC and CCSDT-MC, to the CIQMC approaches truncated at triples and quadruples. It also reports our first semi-stochastic CC(P;Q) calculations aimed at converging the energies that correspond to the CC method with singles, doubles, triples, and quadruples (CCSDTQ). The ability of the semi-stochastic CC(P;Q) formalism to recover the CCSDT and CCSDTQ energies, even when electronic quasi-degeneracies and triply and quadruply excited clusters become substantial, is illustrated by a few numerical examples, including the F–F bond breaking in F2, the automerization of cyclobutadiene, and the double dissociation of the water molecule.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
  2. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry; Michigan State Univ., East Lansing, MI (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Michigan State Univ., East Lansing, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1849380
Alternate Identifier(s):
OSTI ID: 1772153
Grant/Contract Number:  
FG02-01ER15228
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 154; Journal Issue: 12; 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; Chemistry; Physics; Configuration interaction; Coupled-cluster methods; Correlation-consistent basis sets; Electronic correlation; Coupled-cluster singles, doubles, triples, and quadruples; Monte Carlo methods; Potential energy surfaces

Citation Formats

Deustua, J. Emiliano, Shen, Jun, and Piecuch, Piotr. High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons. United States: N. p., 2021. Web. doi:10.1063/5.0045468.
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Deustua, J. Emiliano, Shen, Jun, & Piecuch, Piotr. High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons. United States. https://doi.org/10.1063/5.0045468
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Deustua, J. Emiliano, Shen, Jun, and Piecuch, Piotr. Mon . "High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons". United States. https://doi.org/10.1063/5.0045468. https://www.osti.gov/servlets/purl/1849380.
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@article{osti_1849380,
title = {High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons},
author = {Deustua, J. Emiliano and Shen, Jun and Piecuch, Piotr},
abstractNote = {We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC(P;Q) formalism with the stochastic configuration interaction (CI) and CC Quantum Monte Carlo (QMC) propagations. This article extends our initial study [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)], which focused on recovering the energies obtained with the CC method with singles, doubles, and triples (CCSDT) using the information extracted from full CI QMC and CCSDT-MC, to the CIQMC approaches truncated at triples and quadruples. It also reports our first semi-stochastic CC(P;Q) calculations aimed at converging the energies that correspond to the CC method with singles, doubles, triples, and quadruples (CCSDTQ). The ability of the semi-stochastic CC(P;Q) formalism to recover the CCSDT and CCSDTQ energies, even when electronic quasi-degeneracies and triply and quadruply excited clusters become substantial, is illustrated by a few numerical examples, including the F–F bond breaking in F2, the automerization of cyclobutadiene, and the double dissociation of the water molecule.},
doi = {10.1063/5.0045468},
journal = {Journal of Chemical Physics},
number = 12,
volume = 154,
place = {United States},
year = {Mon Mar 22 00:00:00 EDT 2021},
month = {Mon Mar 22 00:00:00 EDT 2021}
}
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Works referenced in this record:

Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
journal, February 2016

  • Spencer, James S.; Thom, Alex J. W.
  • The Journal of Chemical Physics, Vol. 144, Issue 8
  • DOI: 10.1063/1.4942173

A coupled cluster approach with a hybrid treatment of connected triple excitations: Implementation and applications for open-shell systems
journal, December 2010

  • Shen, Jun; Kou, Zhuangfei; Xu, Enhua
  • The Journal of Chemical Physics, Vol. 133, Issue 23
  • DOI: 10.1063/1.3518100

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
journal, March 1987

  • Scuseria, Gustavo E.; Scheiner, Andrew C.; Lee, Timothy J.
  • The Journal of Chemical Physics, Vol. 86, Issue 5
  • DOI: 10.1063/1.452039

Ab-Initio Coupled-Cluster Study of O 16
journal, June 2005

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
  • DOI: 10.1063/1.458815

Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
journal, March 2001

  • Hirata, So; Nooijen, Marcel; Grabowski, Ireneusz
  • The Journal of Chemical Physics, Vol. 114, Issue 9
  • DOI: 10.1063/1.1346578

Coupled cluster response functions
journal, September 1990

  • Koch, Henrik; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 93, Issue 5
  • DOI: 10.1063/1.458814

Combined coupled-cluster and many-body perturbation theories
journal, January 2004

  • Hirata, So; Fan, Peng-Dong; Auer, Alexander A.
  • The Journal of Chemical Physics, Vol. 121, Issue 24
  • DOI: 10.1063/1.1814932

The generalized resonating valence bond description of cyclobutadiene
journal, May 1986

  • Voter, Arthur F.; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 108, Issue 11
  • DOI: 10.1021/ja00271a008

Breaking bonds with the state‐selective multireference coupled‐cluster method employing the single‐reference formalism
journal, January 1995

  • Piecuch, Piotr; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 102, Issue 2
  • DOI: 10.1063/1.469156

Improving the Efficiency of the Multireference Driven Similarity Renormalization Group via Sequential Transformation, Density Fitting, and the Noninteracting Virtual Orbital Approximation
journal, June 2019

  • Zhang, Tianyuan; Li, Chenyang; Evangelista, Francesco A.
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 8
  • DOI: 10.1021/acs.jctc.9b00353

Iterative Configuration Interaction with Selection
journal, February 2020

  • Zhang, Ning; Liu, Wenjian; Hoffmann, Mark R.
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 4
  • DOI: 10.1021/acs.jctc.9b01200

An extension of the coupled cluster formalism to excited states (I)
journal, January 1981

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

  • Purvis, George D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 76, Issue 4
  • DOI: 10.1063/1.443164

Method of moments approach and coupled cluster theory
journal, January 1991

  • Jankowski, Karol; Paldus, Josef; Piecuch, Piotr
  • Theoretica Chimica Acta, Vol. 80, Issue 4-5
  • DOI: 10.1007/bf01117411

Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations
journal, July 2006

  • Łoch, Marta W.; Lodriguito, Maricris D.; Piecuch†, Piotr
  • Molecular Physics, Vol. 104, Issue 13-14
  • DOI: 10.1080/00268970600659586

Electron Correlation in Small Molecules: Grafting CI onto CC
book, January 1999

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
journal, July 2001

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 115, Issue 2
  • DOI: 10.1063/1.1378323

Ab initio second-order Moller-Plesset calculation of the vibrational spectra of cyclobutadiene and its isotopic derivatives
journal, February 1983

  • Hess, B. Andes; Carsky, P.; Schaad, L. J.
  • Journal of the American Chemical Society, Vol. 105, Issue 4
  • DOI: 10.1021/ja00342a003

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
journal, April 2016

  • Schriber, Jeffrey B.; Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4948308

Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
journal, August 2016

  • Holmes, Adam A.; Tubman, Norm M.; Umrigar, C. J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00407

Combining active-space coupled-cluster approaches with moment energy corrections via the CC( P ; Q ) methodology: connected quadruple excitations
journal, January 2017

Orthogonally spin-adapted coupled-cluster equations involving singly and doubly excited clusters. Comparison of different procedures for spin-adaptation
journal, October 1989

  • Piecuch, Piotr; Paldus, Josef
  • International Journal of Quantum Chemistry, Vol. 36, Issue 4
  • DOI: 10.1002/qua.560360402

The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree–Fock reference
journal, January 2011

  • Shen, Jun; Kou, Zhuangfei; Xu, Enhua
  • The Journal of Chemical Physics, Vol. 134, Issue 4
  • DOI: 10.1063/1.3541250

Active-space coupled-cluster methods
journal, November 2010

Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
journal, October 2018

  • Deustua, J. Emiliano; Magoulas, Ilias; Shen, Jun
  • The Journal of Chemical Physics, Vol. 149, Issue 15
  • DOI: 10.1063/1.5055769

The Ground State Electronic Energy of Benzene
journal, October 2020

  • Eriksen, Janus J.; Anderson, Tyler A.; Deustua, J. Emiliano
  • The Journal of Physical Chemistry Letters, Vol. 11, Issue 20
  • DOI: 10.1021/acs.jpclett.0c02621

Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
journal, November 1993

Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy
journal, October 2017

  • Schriber, Jeffrey B.; Evangelista, Francesco A.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 11
  • DOI: 10.1021/acs.jctc.7b00725

Short-range correlations in nuclear wave functions
journal, June 1960

A new implementation of the full CCSDT model for molecular electronic structure
journal, November 1988

Perspective: Multireference coupled cluster theories of dynamical electron correlation
journal, July 2018

  • Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 149, Issue 3
  • DOI: 10.1063/1.5039496

Recent developments in the general atomic and molecular electronic structure system
journal, April 2020

  • Barca, Giuseppe M. J.; Bertoni, Colleen; Carrington, Laura
  • The Journal of Chemical Physics, Vol. 152, Issue 15
  • DOI: 10.1063/5.0005188

Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals
journal, November 2008

  • Demel, Ondřej; Shamasundar, K. R.; Kong, Liguo
  • The Journal of Physical Chemistry A, Vol. 112, Issue 46
  • DOI: 10.1021/jp800577q

Time‐dependent coupled cluster approach: Excitation energy calculation using an orthogonally spin‐adapted formalism
journal, August 1986

  • Takahashi, M.; Paldus, J.
  • The Journal of Chemical Physics, Vol. 85, Issue 3
  • DOI: 10.1063/1.451241

Ultraviolet and polarized infrared spectroscopy of matrix-isolated cyclobutadiene and its isotopomers
journal, December 1993

  • Arnold, Bradley R.; Michl, Josef
  • The Journal of Physical Chemistry, Vol. 97, Issue 50
  • DOI: 10.1021/j100152a046

Multireference Nature of Chemistry: The Coupled-Cluster View
journal, December 2011

  • Lyakh, Dmitry I.; Musiał, Monika; Lotrich, Victor F.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2001417

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
journal, April 2019

  • Garniron, Yann; Applencourt, Thomas; Gasperich, Kevin
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 6
  • DOI: 10.1021/acs.jctc.9b00176

Higher-order equation-of-motion coupled-cluster methods
journal, January 2004

  • Hirata, So
  • The Journal of Chemical Physics, Vol. 121, Issue 1
  • DOI: 10.1063/1.1753556

Ab initio coupled-cluster and configuration interaction calculations for O 16 using the V UCOM interaction
journal, May 2009

Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
journal, October 2002

  • Piecuch, Piotr; Kowalski, Karol; Pimienta, Ian S. O.
  • International Reviews in Physical Chemistry, Vol. 21, Issue 4
  • DOI: 10.1080/0144235021000053811

A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)
journal, August 2001

  • Gwaltney, Steven R.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 115, Issue 5
  • DOI: 10.1063/1.1383589

The linked singles and doubles model: An approximate theory of electron correlation based on the coupled‐cluster ansatz
journal, October 1982

  • Cullen, John M.; Zerner, Michael C.
  • The Journal of Chemical Physics, Vol. 77, Issue 8
  • DOI: 10.1063/1.444319

Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
journal, March 2019

  • Deustua, J. Emiliano; Yuwono, Stephen H.; Shen, Jun
  • The Journal of Chemical Physics, Vol. 150, Issue 11
  • DOI: 10.1063/1.5090346

The ‘tailored’ CCSD(T) description of the automerization of cyclobutadiene
journal, January 2011

Heavy-atom tunneling as the dominant pathway in a solution-phase reaction? Bond shift in antiaromatic annulenes
journal, March 1983

  • Carpenter, Barry K.
  • Journal of the American Chemical Society, Vol. 105, Issue 6
  • DOI: 10.1021/ja00344a073

The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions
journal, October 1990

  • Watts, John D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 93, Issue 8
  • DOI: 10.1063/1.459002

The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
journal, December 1989

Calculation of properties with the coupled-cluster method
journal, January 1977

  • Monkhorst, Hendrik J.
  • International Journal of Quantum Chemistry, Vol. 12, Issue S11
  • DOI: 10.1002/qua.560120850

Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states
journal, July 2004

  • Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.
  • Theoretical Chemistry Accounts, Vol. 112, Issue 5-6
  • DOI: 10.1007/s00214-004-0567-2

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
journal, January 2010

  • Cleland, Deidre; Booth, George H.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 132, Issue 4
  • DOI: 10.1063/1.3302277

The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
journal, November 2000

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 113, Issue 19
  • DOI: 10.1063/1.1318757

Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
journal, November 2004

  • Kállay, Mihály; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 121, Issue 19
  • DOI: 10.1063/1.1805494

Ground- and Excited-State Aromaticity and Antiaromaticity in Benzene and Cyclobutadiene
journal, August 2008

  • Karadakov, Peter B.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 31
  • DOI: 10.1021/jp8037335

Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods
journal, September 2009

  • Li, Xiangzhu; Paldus, Josef
  • The Journal of Chemical Physics, Vol. 131, Issue 11
  • DOI: 10.1063/1.3225203

Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions
journal, May 1996

  • Olsen, Jeppe; Jo/rgensen, Poul; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 104, Issue 20
  • DOI: 10.1063/1.471518

Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system
journal, January 2008

  • Piecuch, Piotr; Gour, Jeffrey R.; Włoch, Marta
  • International Journal of Quantum Chemistry, Vol. 108, Issue 12
  • DOI: 10.1002/qua.21745

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
  • DOI: 10.1063/1.470315

A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism
journal, August 1993

  • Piecuch, Piotr; Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 99, Issue 3
  • DOI: 10.1063/1.466179

Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results
journal, October 2001

Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method
journal, April 1998

  • Kucharski, Stanisław A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 108, Issue 13
  • DOI: 10.1063/1.475961

Breaking bonds with the left eigenstate completely renormalized coupled-cluster method
journal, November 2007

  • Ge, Yingbin; Gordon, Mark S.; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 127, Issue 17
  • DOI: 10.1063/1.2778419

Limits on the activation parameters for automerization of cyclobutadiene-1,2-d2
journal, November 1982

  • Whitman, David W.; Carpenter, Barry K.
  • Journal of the American Chemical Society, Vol. 104, Issue 23
  • DOI: 10.1021/ja00387a065

An efficient way to include connected quadruple contributions into the coupled cluster method
journal, June 1998

  • Kucharski, Stanisl/aw A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 108, Issue 22
  • DOI: 10.1063/1.476376

Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations
journal, November 2008

  • Bhaskaran-Nair, Kiran; Demel, Ondřej; Pittner, Jiří
  • The Journal of Chemical Physics, Vol. 129, Issue 18
  • DOI: 10.1063/1.3006401

Application of the CC( P ; Q ) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer
journal, January 2018

  • Magoulas, Ilias; Bauman, Nicholas P.; Shen, Jun
  • The Journal of Physical Chemistry A, Vol. 122, Issue 5
  • DOI: 10.1021/acs.jpca.7b10892

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
journal, May 2011

  • Fradelos, Georgios; Lutz, Jesse J.; Wesołowski, Tomasz A.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 6
  • DOI: 10.1021/ct200101x

The full CCSDT model for molecular electronic structure
journal, June 1987

  • Noga, Jozef; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 86, Issue 12
  • DOI: 10.1063/1.452353

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
  • DOI: 10.1002/qua.560260826

Improving upon CCSD(T): ΛCCSD(T). I. Potential energy surfaces
journal, January 2008

  • Taube, Andrew G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 128, Issue 4
  • DOI: 10.1063/1.2830236

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
journal, June 2002

  • Piecuch, Piotr; Kowalski, Karol
  • International Journal of Molecular Sciences, Vol. 3, Issue 6
  • DOI: 10.3390/i3060676

Towards a full CCSDT model for electron correlation
journal, October 1985

  • Urban, Miroslav; Noga, Jozef; Cole, Samuel J.
  • The Journal of Chemical Physics, Vol. 83, Issue 8
  • DOI: 10.1063/1.449067

Improving upon CCSD(T): ΛCCSD(T). II. Stationary formulation and derivatives
journal, January 2008

  • Taube, Andrew G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 128, Issue 4
  • DOI: 10.1063/1.2830237

Applying the vibronic coupling model Hamiltonian to the photoelectron spectrum of cyclobutadiene
journal, October 2006

Stochastic Coupled Cluster Theory
journal, December 2010

The state-selective coupled cluster method for quasi-degenerate electronic states
journal, May 1998

  • Adamowicz, Ludwik; Piecuch, Piotr; Ghose, Keya B.
  • Molecular Physics, Vol. 94, Issue 1
  • DOI: 10.1080/002689798168510

Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
journal, November 2001

  • Kucharski, Stanisław A.; Włoch, Marta; Musiał, Monika
  • The Journal of Chemical Physics, Vol. 115, Issue 18
  • DOI: 10.1063/1.1416173

A multireference coupled‐cluster study of the ground state and lowest excited states of cyclobutadiene
journal, November 1994

  • Balková, A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468025

Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems:  A Benchmark Study †
journal, November 2007

  • Włoch, Marta; Gour, Jeffrey R.; Piecuch, Piotr
  • The Journal of Physical Chemistry A, Vol. 111, Issue 44
  • DOI: 10.1021/jp072535l

Improved computational strategy for the state‐selective coupled‐cluster theory with semi‐internal triexcited clusters: Potential energy surface of the HF molecule
journal, December 1995

  • Ghose, Keya B.; Piecuch, Piotr; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 103, Issue 21
  • DOI: 10.1063/1.469993

Accelerating convergence of equation-of-motion coupled-cluster computations using the semi-stochastic CC( P ; Q ) formalism
journal, September 2020

Fast semistochastic heat-bath configuration interaction
journal, December 2018

  • Li, Junhao; Otten, Matthew; Holmes, Adam A.
  • The Journal of Chemical Physics, Vol. 149, Issue 21
  • DOI: 10.1063/1.5055390

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

The implementation of the multireference coupled‐cluster method based on the single‐reference formalism
journal, March 1992

  • Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 96, Issue 5
  • DOI: 10.1063/1.461878

A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2
journal, August 2001

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method
journal, November 2008

  • Ge, Yingbin; Gordon, Mark S.; Piecuch, Piotr
  • The Journal of Physical Chemistry A, Vol. 112, Issue 46
  • DOI: 10.1021/jp806029z

Application of renormalized coupled-cluster methods to potential function of water
journal, May 2007

  • Piecuch, Piotr; Włoch, Marta; Varandas, António J. C.
  • Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
  • DOI: 10.1007/s00214-007-0297-3

The coupled‐cluster single, double, triple, and quadruple excitation method
journal, September 1992

  • Kucharski, Stanislaw A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.463930

Automerization reaction of cyclobutadiene and its barrier height: An ab initio benchmark multireference average-quadratic coupled cluster study
journal, August 2006

  • Eckert-Maksić, Mirjana; Vazdar, Mario; Barbatti, Mario
  • The Journal of Chemical Physics, Vol. 125, Issue 6
  • DOI: 10.1063/1.2222366

Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
journal, September 2019

  • Dobrautz, Werner; Smart, Simon D.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 151, Issue 9
  • DOI: 10.1063/1.5108908

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
journal, July 2017

  • Garniron, Yann; Scemama, Anthony; Loos, Pierre-François
  • The Journal of Chemical Physics, Vol. 147, Issue 3
  • DOI: 10.1063/1.4992127

Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
journal, September 2017

  • Scott, Charles J. C.; Thom, Alex J. W.
  • The Journal of Chemical Physics, Vol. 147, Issue 12
  • DOI: 10.1063/1.4991795

Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of higher‐order static properties
journal, June 1996

  • Kondo, A. E.; Piecuch, P.; Paldus, J.
  • The Journal of Chemical Physics, Vol. 104, Issue 21
  • DOI: 10.1063/1.471546

Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
journal, February 2006

Application of the coupled-cluster CC( P ; Q ) approaches to the magnesium dimer
journal, January 2019

Coupled-cluster computations of atomic nuclei
journal, September 2014

Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
journal, March 2017

  • Sharma, Sandeep; Holmes, Adam A.; Jeanmairet, Guillaume
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 4
  • DOI: 10.1021/acs.jctc.6b01028

A study of Be 2 with many‐body perturbation theory and a coupled‐cluster method including triple excitations
journal, May 1984

  • Lee, Yoon S.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 80, Issue 9
  • DOI: 10.1063/1.447214

Perturbation theory of large quantum systems
journal, January 1957

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
journal, January 2004

  • Levchenko, Sergey V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630018

Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
journal, November 2015

  • Spencer, J. S.; Blunt, N. S.; Vigor, W. A.
  • Journal of Open Research Software, Vol. 3
  • DOI: 10.5334/jors.bw

Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo
journal, December 2019

  • Ghanem, Khaldoon; Lozovoi, Alexander Y.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 151, Issue 22
  • DOI: 10.1063/1.5134006

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal, January 2009

  • Booth, George H.; Thom, Alex J. W.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 131, Issue 5
  • DOI: 10.1063/1.3193710

In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories
book, October 2000

Extensive generalization of renormalized coupled-cluster methods
journal, February 2005

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 122, Issue 7
  • DOI: 10.1063/1.1848093

A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces
journal, March 2010

  • Shen, Jun; Xu, Enhua; Kou, Zhuangfei
  • The Journal of Chemical Physics, Vol. 132, Issue 11
  • DOI: 10.1063/1.3359851

Multireference coupled‐cluster method using a single‐reference formalism
journal, January 1991

  • Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 94, Issue 2
  • DOI: 10.1063/1.460031

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
journal, January 2019

  • Spencer, James S.; Blunt, Nick S.; Choi, Seonghoon
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 3
  • DOI: 10.1021/acs.jctc.8b01217

A b i n i t i o calculations on the energy of activation and tunneling in the automerization of cyclobutadiene
journal, September 1988

  • Čársky, Petr; Bartlett, Rodney J.; Fitzgerald, George
  • The Journal of Chemical Physics, Vol. 89, Issue 5
  • DOI: 10.1063/1.454956

A deterministic alternative to the full configuration interaction quantum Monte Carlo method
journal, July 2016

  • Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.
  • The Journal of Chemical Physics, Vol. 145, Issue 4
  • DOI: 10.1063/1.4955109

General atomic and molecular electronic structure system
journal, November 1993

  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112

Bound states of a many-particle system
journal, June 1958

FCIQMC-Tailored Distinguishable Cluster Approach
journal, July 2020

  • Vitale, Eugenio; Alavi, Ali; Kats, Daniel
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 9
  • DOI: 10.1021/acs.jctc.0c00470

Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
journal, December 2005

  • Piecuch, Piotr; Włoch, Marta
  • The Journal of Chemical Physics, Vol. 123, Issue 22
  • DOI: 10.1063/1.2137318

Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis
journal, September 1995

  • Szalay, Péter G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 103, Issue 9
  • DOI: 10.1063/1.470243

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
journal, July 2000

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 113, Issue 1
  • DOI: 10.1063/1.481769

Coupled‐cluster method truncated at quadruples
journal, November 1991

  • Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 95, Issue 9
  • DOI: 10.1063/1.461534

Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
journal, June 1973

  • Huron, B.; Malrieu, J. P.; Rancurel, P.
  • The Journal of Chemical Physics, Vol. 58, Issue 12
  • DOI: 10.1063/1.1679199

Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples
journal, April 2006

  • Demel, Ondřej; Pittner, Jiří
  • The Journal of Chemical Physics, Vol. 124, Issue 14
  • DOI: 10.1063/1.2192508

Coupled Cluster Externally Corrected by Adaptive Configuration Interaction
journal, December 2020

  • Aroeira, Gustavo J. R.; Davis, Madeline M.; Turney, Justin M.
  • Journal of Chemical Theory and Computation, Vol. 17, Issue 1
  • DOI: 10.1021/acs.jctc.0c00888

Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule
journal, October 1999

  • Piecuch, Piotr; Kucharski, Stanisław A.; Špirko, Vladimir
  • The Journal of Chemical Physics, Vol. 111, Issue 15
  • DOI: 10.1063/1.479968

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
journal, March 2020

  • Tubman, Norm M.; Freeman, C. Daniel; Levine, Daniel S.
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 4
  • DOI: 10.1021/acs.jctc.8b00536

Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of static properties
journal, April 1995

  • Kondo, A. E.; Piecuch, P.; Paldus, J.
  • The Journal of Chemical Physics, Vol. 102, Issue 16
  • DOI: 10.1063/1.469365

iCI: Iterative CI toward full CI
journal, January 2016

  • Liu, Wenjian; Hoffmann, Mark R.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 3
  • DOI: 10.1021/acs.jctc.5b01099

A coupled cluster approach with triple excitations
journal, December 1984

  • Lee, Yoon S.; Kucharski, Stanislaw A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 81, Issue 12
  • DOI: 10.1063/1.447591

Linked coupled cluster Monte Carlo
journal, January 2016

  • Franklin, R. S. T.; Spencer, J. S.; Zoccante, A.
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940317

Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches
journal, April 1999

  • Piecuch, Piotr; Kucharski, Stanisław A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478517

The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
journal, December 2020

  • Ghanem, Khaldoon; Guther, Kai; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 153, Issue 22
  • DOI: 10.1063/5.0032617

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde
journal, December 1969

  • Whitten, J. L.; Hackmeyer, Melvyn
  • The Journal of Chemical Physics, Vol. 51, Issue 12
  • DOI: 10.1063/1.1671985

Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
journal, May 2007

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    Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?
    journal, June 2021

    • Magoulas, Ilias; Gururangan, Karthik; Piecuch, Piotr
    • Journal of Chemical Theory and Computation, Vol. 17, Issue 7
    • DOI: 10.1021/acs.jctc.1c00181
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