Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

Anna I. Krylov; C. David Sherrill; Edward F. C. Byrd; Martin Head-Gordon

doi:10.1063/1.477764

Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

The Journal of Chemical Physics ◽

10.1063/1.477764 ◽

1998 ◽

Vol 109 (24) ◽

pp. 10669-10678 ◽

Cited By ~ 183

Author(s):

Anna I. Krylov ◽

C. David Sherrill ◽

Edward F. C. Byrd ◽

Martin Head-Gordon

Keyword(s):

Correlation Energy ◽

Wave Functions ◽

Coupled Cluster ◽

Active Space

Download Full-text

Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00213 ◽

2018 ◽

Vol 14 (7) ◽

pp. 3493-3503 ◽

Cited By ~ 15

Author(s):

Ewa Pastorczak ◽

Katarzyna Pernal

Keyword(s):

Correlation Energy ◽

Wave Functions ◽

Complete Active Space ◽

Active Space ◽

Space Wave

Download Full-text

Relativistic coupled-cluster calculation of the electric dipole polarizability and correlation energy of Cn, Nh+ , and Og: Correlation effects from lighter to superheavy elements

Physical Review A ◽

10.1103/physreva.103.062803 ◽

2021 ◽

Vol 103 (6) ◽

Author(s):

Ravi Kumar ◽

S. Chattopadhyay ◽

D. Angom ◽

B. K. Mani

Keyword(s):

Electric Dipole ◽

Correlation Energy ◽

Superheavy Elements ◽

Coupled Cluster ◽

Dipole Polarizability ◽

Cluster Calculation ◽

Correlation Effects

Download Full-text

Active-space coupled-cluster methods

Molecular Physics ◽

10.1080/00268976.2010.522608 ◽

2010 ◽

Vol 108 (21-23) ◽

pp. 2987-3015 ◽

Cited By ~ 60

Author(s):

Piotr Piecuch

Keyword(s):

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

The Journal of Chemical Physics ◽

10.1063/1.4832738 ◽

2013 ◽

Vol 139 (19) ◽

pp. 191102 ◽

Cited By ~ 5

Author(s):

Katharina Krause ◽

Wim Klopper

Keyword(s):

Random Phase Approximation ◽

Correlation Energy ◽

Random Phase ◽

Coupled Cluster ◽

Phase Approximation ◽

Two Component

Download Full-text

Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks

The Journal of Chemical Physics ◽

10.1063/5.0036977 ◽

2021 ◽

Vol 154 (8) ◽

pp. 084125 ◽

Cited By ~ 1

Author(s):

Wojciech Skomorowski ◽

Anna I. Krylov

Keyword(s):

Equation Of Motion ◽

Decay Rates ◽

Wave Functions ◽

Coupled Cluster ◽

Auger Decay ◽

Numerical Examples

Download Full-text

General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: Implementation and application to ScH

The Journal of Chemical Physics ◽

10.1063/1.4827638 ◽

2013 ◽

Vol 139 (19) ◽

pp. 194106 ◽

Cited By ~ 8

Author(s):

Mickaël Hubert ◽

Jeppe Olsen ◽

Jessica Loras ◽

Timo Fleig

Keyword(s):

Excited States ◽

Coupled Cluster ◽

Electronically Excited States ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Active Space ◽

Electronically Excited

Download Full-text

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

The Journal of Chemical Physics ◽

10.1063/1.4803883 ◽

2013 ◽

Vol 138 (19) ◽

pp. 194102 ◽

Cited By ~ 51

Author(s):

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

The Journal of Chemical Physics ◽

10.1063/1.4926392 ◽

2015 ◽

Vol 143 (2) ◽

pp. 024109 ◽

Cited By ~ 5

Author(s):

Irina A. Zaporozhets ◽

Vladimir V. Ivanov ◽

Dmitry I. Lyakh ◽

Ludwik Adamowicz

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Complete Active Space ◽

Active Space ◽

Bond Stretching ◽

Space State

Download Full-text

A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method

Progress in Physical Chemistry Volume 3 ◽

10.1524/9783486711639.381 ◽

2010 ◽

pp. 381-390

Author(s):

Lasse K. Sørensen ◽

Timo Fleig ◽

Jeppe Olsen

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Active Space ◽

Two Component

Download Full-text

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

Download Full-text