Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

Tatiana Korona

doi:10.1039/b807329e

Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

Physical Chemistry Chemical Physics ◽

10.1039/b807329e ◽

2008 ◽

Vol 10 (43) ◽

pp. 6509 ◽

Cited By ~ 40

Author(s):

Tatiana Korona

Keyword(s):

Intermolecular Interactions ◽

Second Order ◽

Coupled Cluster ◽

Density Matrices ◽

Energy Of Intermolecular Interactions ◽

Cluster Density ◽

Induction Energy

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First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants

The Journal of Chemical Physics ◽

10.1063/1.2933312 ◽

2008 ◽

Vol 128 (22) ◽

pp. 224104 ◽

Cited By ~ 40

Author(s):

Tatiana Korona

Keyword(s):

Intermolecular Interactions ◽

Exchange Energy ◽

Coupled Cluster ◽

Density Matrices ◽

First Order ◽

Energy Of Intermolecular Interactions ◽

Cluster Density

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Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00915 ◽

2018 ◽

Vol 15 (1) ◽

pp. 215-228 ◽

Cited By ~ 27

Author(s):

Ahmet Altun ◽

Frank Neese ◽

Giovanni Bistoni

Keyword(s):

Intermolecular Interactions ◽

Electron Correlation ◽

Coupled Cluster ◽

Local Energy ◽

Energy Decomposition ◽

Natural Orbitals

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The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory

The Journal of Chemical Physics ◽

10.1063/1.5094434 ◽

2019 ◽

Vol 150 (18) ◽

pp. 184110 ◽

Cited By ~ 1

Author(s):

Sebastian Höfener ◽

Nils Schieschke ◽

Wim Klopper ◽

Andreas Köhn

Keyword(s):

Second Order ◽

Coupled Cluster ◽

Response Theory ◽

Explicitly Correlated

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Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time

The Journal of Physical Chemistry B ◽

10.1021/jp4021905 ◽

2013 ◽

Vol 117 (42) ◽

pp. 12972-12978 ◽

Cited By ~ 41

Author(s):

Edward G. Hohenstein ◽

Sara I. L. Kokkila ◽

Robert M. Parrish ◽

Todd J. Martínez

Keyword(s):

Electronic Excitation ◽

Equation Of Motion ◽

Second Order ◽

Coupled Cluster ◽

Excitation Energies

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An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

The Journal of Chemical Physics ◽

10.1063/1.3674992 ◽

2012 ◽

Vol 136 (2) ◽

pp. 024103 ◽

Cited By ~ 60

Author(s):

R. Julian Azar ◽

Martin Head-Gordon

Keyword(s):

Molecular Orbital ◽

Intermolecular Interactions ◽

Decomposition Analysis ◽

Coupled Cluster ◽

Energy Decomposition Analysis ◽

Energy Decomposition

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First‐ and Second‐Order Density Matrices of Symmetry‐Projected Single‐Determinant Wavefunctions

The Journal of Chemical Physics ◽

10.1063/1.1671722 ◽

1969 ◽

Vol 51 (1) ◽

pp. 296-301 ◽

Cited By ~ 9

Author(s):

Jack Simons ◽

John E. Harriman

Keyword(s):

Second Order ◽

Density Matrices

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Aspects of size extensivity in unitary group adapted multireference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices

Highlights in Theoretical Chemistry - Isaiah Shavitt ◽

10.1007/978-3-662-48148-6_3 ◽

2014 ◽

pp. 21-43

Author(s):

Rahul Maitra ◽

Debalina Sinha ◽

Sangita Sen ◽

Debashis Mukherjee

Keyword(s):

Unitary Group ◽

Coupled Cluster ◽

Density Matrices ◽

Reduced Density Matrices ◽

Size Extensivity ◽

Reduced Density

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General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

The Journal of Chemical Physics ◽

10.1063/1.5108762 ◽

2019 ◽

Vol 151 (3) ◽

pp. 034106 ◽

Cited By ~ 17

Author(s):

Pavel Pokhilko ◽

Evgeny Epifanovsky ◽

Anna I. Krylov

Keyword(s):

General Framework ◽

Particle Density ◽

Equation Of Motion ◽

Wave Functions ◽

Coupled Cluster ◽

Spin Orbit ◽

Density Matrices

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Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic–diagrammatic construction schemes

The Journal of Chemical Physics ◽

10.1063/1.5142354 ◽

2020 ◽

Vol 152 (9) ◽

pp. 094106 ◽

Cited By ~ 5

Author(s):

Manuel Hodecker ◽

Dirk R. Rehn ◽

Andreas Dreuw

Keyword(s):

Electronic States ◽

Second Order ◽

Coupled Cluster ◽

Excited Electronic States ◽

Second Order Methods

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Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.3631129 ◽

2011 ◽

Vol 135 (10) ◽

pp. 104103 ◽

Cited By ~ 73

Author(s):

Uğur Bozkaya ◽

Justin M. Turney ◽

Yukio Yamaguchi ◽

Henry F. Schaefer ◽

C. David Sherrill

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Coupled Cluster ◽

Orbital Optimization ◽

Moller Plesset ◽

Convergent Algorithm ◽

Plesset Perturbation Theory

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