Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation

The Journal of Chemical Physics ◽

10.1063/5.0061351 ◽

2021 ◽

Vol 155 (11) ◽

pp. 114104

Author(s):

Yavuz Alagöz ◽

Aslı Ünal ◽

Uğur Bozkaya

Keyword(s):

Coupled Cluster ◽

Density Fitting ◽

Triple Excitation

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Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c03771 ◽

2021 ◽

Vol 12 (6) ◽

pp. 1631-1637

Author(s):

Fabijan Pavošević ◽

Zhen Tao ◽

Sharon Hammes-Schiffer

Keyword(s):

Coupled Cluster ◽

Density Fitting

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Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01013-6 ◽

1998 ◽

Vol 296 (1-2) ◽

pp. 117-124 ◽

Author(s):

Jürgen Gauss ◽

Ove Christiansen ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Frequency Dependent ◽

Cluster Calculations ◽

Triple Excitation ◽

Coupled Cluster Calculations

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A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.5129883 ◽

2020 ◽

Vol 152 (4) ◽

pp. 044104 ◽

Author(s):

Michał Lesiuk

Keyword(s):

Coupled Cluster ◽

A Posteriori ◽

Cluster Calculations ◽

Density Fitting ◽

Fitting Error ◽

Coupled Cluster Calculations

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A new spin-restricted triple excitation correction for coupled cluster theory

The Journal of Chemical Physics ◽

10.1063/1.475081 ◽

1997 ◽

Vol 107 (19) ◽

pp. 7943-7950 ◽

Author(s):

T. Daniel Crawford ◽

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Triple Excitation

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Effect of three-body transformed Hamiltonian ( $$\tilde{H} _3 $$ H ~ 3 ) using full connected triple excitation coupled cluster operators on valence ionisation potentials of $$\hbox {Cl}_{2}$$ Cl 2 and $$\hbox {F}_{2}$$ F 2 computed via EIP-VUMRCCSD $$\uptau $$ τ scheme

Pramana ◽

10.1007/s12043-018-1523-3 ◽

2018 ◽

Vol 90 (3) ◽

Author(s):

Kalipada Adhikari

Keyword(s):

Coupled Cluster ◽

Triple Excitation

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Efficient singular‐value decomposition of the coupled‐cluster triple excitation amplitudes

Journal of Computational Chemistry ◽

10.1002/jcc.25788 ◽

2019 ◽

Vol 40 (12) ◽

pp. 1319-1332 ◽

Author(s):

Michal Lesiuk

Keyword(s):

Singular Value Decomposition ◽

Singular Value ◽

Coupled Cluster ◽

Value Decomposition ◽

Triple Excitation

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

The Journal of Chemical Physics ◽

10.1063/1.1416173 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8263-8266 ◽

Author(s):

Stanisław A. Kucharski ◽

Marta Włoch ◽

Monika Musiał ◽

Rodney J. Bartlett

Keyword(s):

Electronic States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Excited Electronic States ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Full Equation ◽

Triple Excitation ◽

Excitation Method

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Improved algorithm for triple-excitation contributions within the coupled cluster approach

Molecular Physics ◽

10.1080/00268970500131140 ◽

2005 ◽

Vol 103 (15-16) ◽

pp. 2123-2130 ◽

Author(s):

Jozef Noga * ◽

Pierre Valiron

Keyword(s):

Coupled Cluster ◽

Cluster Approach ◽

Triple Excitation ◽

Improved Algorithm

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Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications

Chemical Physics Letters ◽

10.1016/0009-2614(88)85042-5 ◽

1988 ◽

Vol 146 (1-2) ◽

pp. 23-31 ◽

Author(s):

Gustavo E. Scuseria ◽

Henry F. Schaefer

Keyword(s):

Coupled Cluster ◽

Analytic Evaluation ◽

Triple Excitation

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Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00164e ◽

2016 ◽

Vol 18 (16) ◽

pp. 11362-11373 ◽

Author(s):

Uğur Bozkaya

Keyword(s):

Cholesky Decomposition ◽

Efficient Implementation ◽

Coupled Cluster ◽

Density Fitting

An efficient implementation of the orbital-optimized linearized coupled-cluster double method with the density-fitting (DF-OLCCD) and Cholesky decomposition (CD-OLCCD) approximations is presented.

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