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Title: Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

Abstract

Here, we demonstrate a block-tensor based implementation of coupled-cluster valence-bond singles and doubles (CCVB-SD) [Small, D. W.; Head-Gordon M. J. Chem. Phys. 2012, 137, 114103] which is a simple modification to restricted CCSD (RCCSD) that provides a qualitatively correct description of valence correlations even in strongly correlated systems. We derive the Λ-equation of CCVB-SD and the corresponding unrelaxed density matrices. The resulting production-level implementation is applied to oligoacenes, correlating up to 318 electrons in 318 orbitals. CCVB-SD shows a qualitative agreement with exact methods for short acenes and reaches the bulk limit of oligoacenes in terms of natural orbital occupation numbers, whereas RCCSD shows nonvariational behavior even for relatively short acenes. A significant reduction in polyradicaloid character is found when correlating all valence electrons instead of only the π-electrons.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [2]
+ Show Author Affiliations
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1478342
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 13; Journal Issue: 2; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lee, Joonho, Small, David W., Epifanovsky, Evgeny, and Head-Gordon, Martin. Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes. United States: N. p., 2017. Web. doi:10.1021/acs.jctc.6b01092.
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Lee, Joonho, Small, David W., Epifanovsky, Evgeny, & Head-Gordon, Martin. Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes. United States. https://doi.org/10.1021/acs.jctc.6b01092
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Lee, Joonho, Small, David W., Epifanovsky, Evgeny, and Head-Gordon, Martin. Tue . "Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes". United States. https://doi.org/10.1021/acs.jctc.6b01092. https://www.osti.gov/servlets/purl/1478342.
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@article{osti_1478342,
title = {Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes},
author = {Lee, Joonho and Small, David W. and Epifanovsky, Evgeny and Head-Gordon, Martin},
abstractNote = {Here, we demonstrate a block-tensor based implementation of coupled-cluster valence-bond singles and doubles (CCVB-SD) [Small, D. W.; Head-Gordon M. J. Chem. Phys. 2012, 137, 114103] which is a simple modification to restricted CCSD (RCCSD) that provides a qualitatively correct description of valence correlations even in strongly correlated systems. We derive the Λ-equation of CCVB-SD and the corresponding unrelaxed density matrices. The resulting production-level implementation is applied to oligoacenes, correlating up to 318 electrons in 318 orbitals. CCVB-SD shows a qualitative agreement with exact methods for short acenes and reaches the bulk limit of oligoacenes in terms of natural orbital occupation numbers, whereas RCCSD shows nonvariational behavior even for relatively short acenes. A significant reduction in polyradicaloid character is found when correlating all valence electrons instead of only the π-electrons.},
doi = {10.1021/acs.jctc.6b01092},
journal = {Journal of Chemical Theory and Computation},
number = 2,
volume = 13,
place = {United States},
year = {Tue Jan 24 00:00:00 EST 2017},
month = {Tue Jan 24 00:00:00 EST 2017}
}
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Works referenced in this record:

Quantum Chemical Studies of Mechanisms for Metalloenzymes
journal, January 2014

  • Blomberg, Margareta R. A.; Borowski, Tomasz; Himo, Fahmi
  • Chemical Reviews, Vol. 114, Issue 7
  • DOI: 10.1021/cr400388t

Water-Splitting Chemistry of Photosystem II
journal, November 2006

  • McEvoy, James P.; Brudvig, Gary W.
  • Chemical Reviews, Vol. 106, Issue 11
  • DOI: 10.1021/cr0204294

Manganese Clusters with Relevance to Photosystem II
journal, September 2004

  • Mukhopadhyay, Sumitra; Mandal, Sanjay K.; Bhaduri, Sumit
  • Chemical Reviews, Vol. 104, Issue 9
  • DOI: 10.1021/cr0206014

Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene
journal, August 2016

  • Huang, Rui; Phan, Hoa; Herng, Tun Seng
  • Journal of the American Chemical Society, Vol. 138, Issue 32
  • DOI: 10.1021/jacs.6b06188

A Stable π-Conjugated Singlet Biradical
journal, June 2016

  • Hinkel, Felix; Freudenberg, Jan; Bunz, Uwe H. F.
  • Angewandte Chemie International Edition, Vol. 55, Issue 34
  • DOI: 10.1002/anie.201605490

Kekulé versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character
journal, October 2014

  • Trinquier, Georges; Malrieu, Jean-Paul
  • Chemistry - A European Journal, Vol. 21, Issue 2
  • DOI: 10.1002/chem.201403952

Toward Tetraradicaloid: The Effect of Fusion Mode on Radical Character and Chemical Reactivity
journal, January 2016

  • Hu, Pan; Lee, Sangsu; Herng, Tun Seng
  • Journal of the American Chemical Society, Vol. 138, Issue 3
  • DOI: 10.1021/jacs.5b12532

Electronic structures of [n]-cyclacenes (n = 6–12) and short, hydrogen-capped, carbon nanotubes
journal, January 2010

  • Sadowsky, Daniel; McNeill, Kristopher; Cramer, Christopher J.
  • Faraday Discuss., Vol. 145
  • DOI: 10.1039/B906882A

Antiferromagnetic order and spin dynamics in iron-based superconductors
journal, August 2015

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

  • Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
  • Reviews of Modern Physics, Vol. 68, Issue 1
  • DOI: 10.1103/RevModPhys.68.13

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
  • DOI: 10.1021/cr200137a

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

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

Density matrix formulation for quantum renormalization groups
journal, November 1992

Density-matrix algorithms for quantum renormalization groups
journal, October 1993

Ab initio quantum chemistry using the density matrix renormalization group
journal, March 1999

  • White, Steven R.; Martin, Richard L.
  • The Journal of Chemical Physics, Vol. 110, Issue 9
  • DOI: 10.1063/1.478295

The density-matrix renormalization group in the age of matrix product states
journal, January 2011

The density-matrix renormalization group: a short introduction
journal, July 2011

  • Schollwöck, Ulrich
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 369, Issue 1946
  • DOI: 10.1098/rsta.2010.0382

A determinant based full configuration interaction program
journal, April 1989

The radical character of the acenes: A density matrix renormalization group study
journal, October 2007

  • Hachmann, Johannes; Dorando, Jonathan J.; Avilés, Michael
  • The Journal of Chemical Physics, Vol. 127, Issue 13
  • DOI: 10.1063/1.2768362

More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory
journal, December 2012

  • Mizukami, Wataru; Kurashige, Yuki; Yanai, Takeshi
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct3008974

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
journal, June 2013

  • Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi
  • Nature Chemistry, Vol. 5, Issue 8
  • DOI: 10.1038/nchem.1677

Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
journal, August 2014

  • Sharma, Sandeep; Sivalingam, Kantharuban; Neese, Frank
  • Nature Chemistry, Vol. 6, Issue 10
  • DOI: 10.1038/nchem.2041

Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question
journal, September 2012

  • Daday, Csaba; Smart, Simon; Booth, George H.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 11
  • DOI: 10.1021/ct300486d

Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study
journal, October 2012

  • Cleland, Deidre; Booth, George H.; Overy, Catherine
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 11
  • DOI: 10.1021/ct300504f

Towards an exact description of electronic wavefunctions in real solids
journal, December 2012

  • Booth, George H.; Grüneis, Andreas; Kresse, Georg
  • Nature, Vol. 493, Issue 7432
  • DOI: 10.1038/nature11770

Coupled-cluster theory in quantum chemistry
journal, February 2007

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

State-specific multireference coupled-cluster theory: State-specific multireference coupled-cluster theory
journal, October 2012

  • Köhn, Andreas; Hanauer, Matthias; Mück, Leonie Anna
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2
  • DOI: 10.1002/wcms.1120

Coupled-cluster method for multideterminantal reference states
journal, October 1981

A Hilbert space multi-reference coupled-cluster study of the H4 model system
journal, January 1991

  • Balkov�, A.; Kucharski, S. A.; Meissner, L.
  • Theoretica Chimica Acta, Vol. 80, Issue 4-5
  • DOI: 10.1007/BF01117417

Hilbert space multireference coupled‐cluster methods. II. A model study on H 8
journal, September 1992

  • Kucharski, S. A.; Balková, A.; Szalay, P. G.
  • The Journal of Chemical Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.463931

Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation
journal, January 1992

  • Piecuch, Piotr; Paldus, Josef
  • Theoretica Chimica Acta, Vol. 83, Issue 1-2
  • DOI: 10.1007/BF01113244

High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
journal, October 2006

  • Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 125, Issue 15
  • DOI: 10.1063/1.2357923

On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces
journal, July 1987

Coupled-cluster method with optimized reference state
journal, March 1984

  • Stolarczyk, Leszek Z.; Monkhorst, Hendrik J.
  • International Journal of Quantum Chemistry, Vol. 26, Issue S18
  • DOI: 10.1002/qua.560260827

Quasiparticle Fock-space coupled-cluster theory
journal, November 2010

A state-specific partially internally contracted multireference coupled cluster approach
journal, June 2011

  • Datta, Dipayan; Kong, Liguo; Nooijen, Marcel
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3592494

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
  • DOI: 10.1063/1.3592786

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
  • DOI: 10.1063/1.3559149

Coupled-cluster method tailored by configuration interaction
journal, August 2005

  • Kinoshita, Tomoko; Hino, Osamu; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 123, Issue 7
  • DOI: 10.1063/1.2000251

Automated generation of coupled-cluster diagrams: Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference
journal, January 2005

  • Lyakh, Dmitry I.; Ivanov, Vladimir V.; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 122, Issue 2
  • DOI: 10.1063/1.1824897

An exponential multireference wave-function Ansatz
journal, August 2005

  • Hanrath, Michael
  • The Journal of Chemical Physics, Vol. 123, Issue 8
  • DOI: 10.1063/1.1953407

State-specific Brillouin–Wigner multireference coupled cluster study of the F2 molecule: assessment of the a posteriori size-extensivity correction
journal, July 2001

  • Pittner, Jiřı́; Šmydke, Jan; Čársky, Petr
  • Journal of Molecular Structure: THEOCHEM, Vol. 547, Issue 1-3
  • DOI: 10.1016/S0166-1280(01)00473-0

On the use of Brillouin-Wigner perturbation theory for many-body systems
journal, January 2000

  • Hubac, I.; Wilson, S.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 33, Issue 3
  • DOI: 10.1088/0953-4075/33/3/306

Size-extensivity correction for the state-specific multireference Brillouin–Wigner coupled-cluster theory
journal, May 2000

  • Hubač, Ivan; Pittner, Jiřı́; Čársky, Petr
  • The Journal of Chemical Physics, Vol. 112, Issue 20
  • DOI: 10.1063/1.481493

State-Specific Brillouin−Wigner Multireference Coupled Cluster Study of the Singlet−Triplet Separation in the Tetramethyleneethane Diradical
journal, March 2001

  • Pittner, Jiří; Nachtigall, Petr; Čársky, Petr
  • The Journal of Physical Chemistry A, Vol. 105, Issue 8
  • DOI: 10.1021/jp0032199

Development of a linear response theory based on a state-specific multireference coupled cluster formalism
journal, May 2000

  • Chattopadhyay, Sudip; Mahapatra, Uttam Sinha; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 112, Issue 18
  • DOI: 10.1063/1.481395

Connection between a few Jeziorski-Monkhorst ansatz-based methods
journal, January 2009

  • Kong, Liguo
  • International Journal of Quantum Chemistry, Vol. 109, Issue 3
  • DOI: 10.1002/qua.21822

Property calculations using perturbed orbitals via state-specific multireference coupled-cluster and perturbation theories
journal, September 1999

  • Chattopadhyay, Sudip; Mahapatra, Uttam Sinha; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 111, Issue 9
  • DOI: 10.1063/1.479685

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
  • DOI: 10.1063/1.478523

A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998

Single-root multireference Brillouin-Wigner coupled-cluster theory: Applicability to the F2 molecule
journal, April 1998

  • Mášik, Jozef; Hubač, Ivan; Mach, Pavel
  • The Journal of Chemical Physics, Vol. 108, Issue 16
  • DOI: 10.1063/1.476071

New approach to the state-specific multireference coupled-cluster formalism
journal, June 2000

  • Adamowicz, Ludwik; Malrieu, Jean-Paul; Ivanov, Vladimir V.
  • The Journal of Chemical Physics, Vol. 112, Issue 23
  • DOI: 10.1063/1.481649

A general state-selective multireference coupled-cluster algorithm
journal, July 2002

  • Kállay, Mihály; Szalay, Péter G.; Surján, Péter R.
  • The Journal of Chemical Physics, Vol. 117, Issue 3
  • DOI: 10.1063/1.1483856

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

The effective interaction in nuclei and its perturbation expansion: An algebraic approach
journal, September 1972

Intermediate Hamiltonians as a new class of effective Hamiltonians
journal, April 1985

  • Malrieu, J. P.; Durand, P.; Daudey, J. P.
  • Journal of Physics A: Mathematical and General, Vol. 18, Issue 5
  • DOI: 10.1088/0305-4470/18/5/014

A valence-universal coupled-cluster single- and double-excitations method for atoms. III. Solvability problems in the presence of intruder states
journal, April 1994

  • Jankowski, K.; Malinowski, P.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 27, Issue 7
  • DOI: 10.1088/0953-4075/27/7/004

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

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

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

Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond
journal, October 2000

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 113, Issue 14
  • DOI: 10.1063/1.1290609

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

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

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

Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
journal, December 2002

  • Piecuch, Piotr; Kucharski, Stanisław A.; Kowalski, Karol
  • Computer Physics Communications, Vol. 149, Issue 2
  • DOI: 10.1016/S0010-4655(02)00598-2

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
journal, January 2004

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 120, Issue 4
  • DOI: 10.1063/1.1632474

Benchmark variational coupled cluster doubles results
journal, November 2000

  • Van Voorhis, Troy; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 113, Issue 20
  • DOI: 10.1063/1.1319643

Benchmark studies of variational, unitary and extended coupled cluster methods
journal, December 2010

  • Cooper, Bridgette; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 133, Issue 23
  • DOI: 10.1063/1.3520564

The expectation value coupled-cluster method and analytical energy derivatives
journal, September 1988

A unitary multiconfigurational coupled‐cluster method: Theory and applications
journal, January 1988

  • Hoffmann, Mark R.; Simons, Jack
  • The Journal of Chemical Physics, Vol. 88, Issue 2
  • DOI: 10.1063/1.454125

The unitary coupled-cluster approach and molecular properties. Applications of the UCC(4) method
journal, May 1989

An extended coupled-cluster functional for molecular properties: study of an analytical and numerical approach
journal, October 1998

Extended coupled-cluster approach for magnetizabilities of small molecules
journal, April 2004

Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations
journal, August 2005

Quadratic Coupled-Cluster Doubles:  Implementation and Assessment of Perfect Pairing Optimized Geometries †
journal, August 2002

  • Byrd, Edward F. C.; Van Voorhis, Troy; Head-Gordon, Martin
  • The Journal of Physical Chemistry B, Vol. 106, Issue 33
  • DOI: 10.1021/jp020255u

A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations
journal, February 2002

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

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

The perfect quadruples model for electron correlation in a valence active space
journal, February 2009

  • Parkhill, John A.; Lawler, Keith; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 130, Issue 8
  • DOI: 10.1063/1.3086027

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
  • DOI: 10.1063/1.3456001

The formulation and performance of a perturbative correction to the perfect quadruples model
journal, April 2011

  • Parkhill, John A.; Azar, Julian; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 134, Issue 15
  • DOI: 10.1063/1.3582729

Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models
journal, October 2016

  • Lehtola, Susi; Parkhill, John; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 145, Issue 13
  • DOI: 10.1063/1.4964317

Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
journal, April 2001

Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
journal, September 2002

  • Slipchenko, Lyudmila V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 117, Issue 10
  • DOI: 10.1063/1.1498819

Approximate account of the connected quadruply excited clusters in the coupled-pair many-electron theory
journal, November 1984

Applicability of coupled-pair theories to quasidegenerate electronic states: A model study
journal, November 1980

  • Jankowski, K.; Paldus, J.
  • International Journal of Quantum Chemistry, Vol. 18, Issue 5
  • DOI: 10.1002/qua.560180511

Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atom
journal, November 1981

An efficient and accurate approximation to double substitution coupled cluster wavefunctions
journal, May 1981

Further tests of the approximate double substitution coupled-cluster method
journal, June 1987

Rethinking linearized coupled-cluster theory
journal, April 2009

  • Taube, Andrew G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 130, Issue 14
  • DOI: 10.1063/1.3115467

Addition by subtraction in coupled-cluster theory: A reconsideration of the CC and CI interface and the nCC hierarchy
journal, November 2006

  • Bartlett, Rodney J.; Musiał, Monika
  • The Journal of Chemical Physics, Vol. 125, Issue 20
  • DOI: 10.1063/1.2387952

Communication: The distinguishable cluster approximation
journal, July 2013

  • Kats, Daniel; Manby, Frederick R.
  • The Journal of Chemical Physics, Vol. 139, Issue 2
  • DOI: 10.1063/1.4813481

The distinguishable cluster approach from a screened Coulomb formalism
journal, January 2016

  • Kats, Daniel
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940398

Communication: The distinguishable cluster approximation. II. The role of orbital relaxation
journal, August 2014

  • Kats, Daniel
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4892792

Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule
journal, March 2016

  • Rishi, Varun; Perera, Ajith; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 144, Issue 12
  • DOI: 10.1063/1.4944087

Can Single-Reference Coupled Cluster Theory Describe Static Correlation?
journal, June 2015

  • Bulik, Ireneusz W.; Henderson, Thomas M.; Scuseria, Gustavo E.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00422

Correlation problems in atomic and molecular systems. V. Spin‐adapted coupled cluster many‐electron theory
journal, July 1977

  • Paldus, Josef
  • The Journal of Chemical Physics, Vol. 67, Issue 1
  • DOI: 10.1063/1.434526

Orthogonally-spin-adapted coupled-cluster theory for closed-shell systems including triexcited clusters
journal, July 1979

A coupled cluster polarization propagator method applied to CH +
journal, August 1986

  • Geertsen, Jan; Oddershede, Jens
  • The Journal of Chemical Physics, Vol. 85, Issue 4
  • DOI: 10.1063/1.451156

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

Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory
journal, October 2016

  • Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 145, Issue 13
  • DOI: 10.1063/1.4963870

Externally Corrected Coupled-Cluster Approaches: Energy versus Amplitude Corrected CCSD
journal, January 2003

  • Paldus, Josef; Li, Xiangzhu
  • Collection of Czechoslovak Chemical Communications, Vol. 68, Issue 3
  • DOI: 10.1135/cccc20030554

Externally corrected singles and doubles coupled cluster methods for open-shell systems
journal, July 1997

  • Li, Xiangzhu; Peris, G.; Planelles, J.
  • The Journal of Chemical Physics, Vol. 107, Issue 1
  • DOI: 10.1063/1.474355

Valence bond corrected single reference coupled cluster approach: II. Application to PPP model systems
journal, September 1994

  • Planelles, J.; Paldus, J.; Li, X.
  • Theoretica Chimica Acta, Vol. 89, Issue 1
  • DOI: 10.1007/BF01167280

Valence bond corrected single reference coupled cluster approach: III. Simple model of bond breaking or formation
journal, September 1994

  • Planelles, J.; Paldus, J.; Li, X.
  • Theoretica Chimica Acta, Vol. 89, Issue 1
  • DOI: 10.1007/BF01167281

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
  • DOI: 10.1063/1.4751485

Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model
journal, February 2009

  • Small, David W.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 130, Issue 8
  • DOI: 10.1063/1.3069296

Post-modern valence bond theory for strongly correlated electron spins
journal, January 2011

  • Small, David W.; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 43
  • DOI: 10.1039/c1cp21832h

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
  • DOI: 10.1021/ct500112y

Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations
journal, September 2016

  • Qiu, Yiheng; Henderson, Thomas M.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 145, Issue 11
  • DOI: 10.1063/1.4963082

Oligoacenes:  Theoretical Prediction of Open-Shell Singlet Diradical Ground States
journal, June 2004

  • Bendikov, Michael; Duong, Hieu M.; Starkey, Kyle
  • Journal of the American Chemical Society, Vol. 126, Issue 24
  • DOI: 10.1021/ja048919w

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes
journal, December 2009

  • Hajgató, B.; Szieberth, D.; Geerlings, P.
  • The Journal of Chemical Physics, Vol. 131, Issue 22
  • DOI: 10.1063/1.3270190

Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size
journal, June 2011

  • Pelzer, Kenley; Greenman, Loren; Gidofalvi, Gergely
  • The Journal of Physical Chemistry A, Vol. 115, Issue 22
  • DOI: 10.1021/jp2017192

Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods
journal, April 2016

  • Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 5
  • DOI: 10.1021/acs.jctc.6b00190

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

Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study
journal, December 2015

  • Bettinger, Holger F.; Tönshoff, Christina; Doerr, Markus
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 1
  • DOI: 10.1021/acs.jctc.5b00671

Density functional theory with fractional orbital occupations
journal, April 2012

  • Chai, Jeng-Da
  • The Journal of Chemical Physics, Vol. 136, Issue 15
  • DOI: 10.1063/1.3703894

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory
journal, January 2011

  • Ess, Daniel H.; Johnson, Erin R.; Hu, Xiangqian
  • The Journal of Physical Chemistry A, Vol. 115, Issue 1
  • DOI: 10.1021/jp109280y

Nature of ground and electronic excited states of higher acenes
journal, August 2016

  • Yang, Yang; Davidson, Ernest R.; Yang, Weitao
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 35
  • DOI: 10.1073/pnas.1606021113

Modern valence bond theory
journal, January 1997

  • Gerratt, J.; Cooper, D. L.; Karadakov, P. B.
  • Chemical Society Reviews, Vol. 26, Issue 2
  • DOI: 10.1039/cs9972600087

The Description of Chemical Bonding From AB Initio Calculations
journal, October 1978

Many – Body Methods in Chemistry and Physics
book, January 2009

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
journal, July 2013

  • Epifanovsky, Evgeny; Wormit, Michael; Kuś, Tomasz
  • Journal of Computational Chemistry, Vol. 34, Issue 26
  • DOI: 10.1002/jcc.23377

Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons
journal, January 2013

  • Plasser, Felix; Pašalić, Hasan; Gerzabek, Martin H.
  • Angewandte Chemie International Edition, Vol. 52, Issue 9
  • DOI: 10.1002/anie.201207671

A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
journal, June 2014

  • Horn, Shawn; Plasser, Felix; Müller, Thomas
  • Theoretical Chemistry Accounts, Vol. 133, Issue 8
  • DOI: 10.1007/s00214-014-1511-8

Benchmark theoretical study of the ionization threshold of benzene and oligoacenes
journal, August 2003

  • Deleuze, M. S.; Claes, L.; Kryachko, E. S.
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1589731

Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes
journal, May 2016

  • Rangel, Tonatiuh; Hamed, Samia M.; Bruneval, Fabien
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 6
  • DOI: 10.1021/acs.jctc.6b00163

Matplotlib: A 2D Graphics Environment
journal, January 2007

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+
journal, September 1998

  • Sherrill, C. David; Krylov, Anna I.; Byrd, Edward F. C.
  • The Journal of Chemical Physics, Vol. 109, Issue 11
  • DOI: 10.1063/1.477023

Characterizing unpaired electrons from the one-particle density matrix
journal, April 2003

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

Simplified methods for equation-of-motion coupled-cluster excited state calculations
journal, January 1996

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
  • DOI: 10.1063/1.477764

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
journal, May 2004

  • Peters, Baron; Heyden, Andreas; Bell, Alexis T.
  • The Journal of Chemical Physics, Vol. 120, Issue 17
  • DOI: 10.1063/1.1691018

Transition state-finding strategies for use with the growing string method
journal, June 2009

  • Goodrow, Anthony; Bell, Alexis T.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 130, Issue 24
  • DOI: 10.1063/1.3156312

A strategy for obtaining a more accurate transition state estimate using the growing string method
journal, January 2010

Reliable Transition State Searches Integrated with the Growing String Method
journal, June 2013

  • Zimmerman, Paul
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 7
  • DOI: 10.1021/ct400319w
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