Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory

Yiheng Qiu; Thomas M. Henderson; Gustavo E. Scuseria

doi:10.1063/1.4983065

Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory

The Journal of Chemical Physics ◽

10.1063/1.4983065 ◽

2017 ◽

Vol 146 (18) ◽

pp. 184105 ◽

Cited By ~ 16

Author(s):

Yiheng Qiu ◽

Thomas M. Henderson ◽

Gustavo E. Scuseria

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock

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Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems

The Journal of Chemical Physics ◽

10.1063/1.466359 ◽

1994 ◽

Vol 100 (5) ◽

pp. 3706-3716 ◽

Cited By ~ 67

Author(s):

Pavel Neogrády ◽

Miroslav Urban ◽

Ivan Hubac̆

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock

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Spin-Adapted restricted Hartree-Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals

International Journal of Quantum Chemistry ◽

10.1002/qua.560550214 ◽

1995 ◽

Vol 55 (2) ◽

pp. 187-203 ◽

Cited By ~ 56

Author(s):

Pavel Neogrády ◽

Miroslav Urban

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock

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Hartree-Fock via variational coupled cluster theory: An alternative way to diagonalization free algorithm

10.1063/1.4771709 ◽

2012 ◽

Cited By ~ 1

Author(s):

Ján Šimunek ◽

Jozef Noga

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock

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Approximate account of connected quadruply excited clusters in single-reference coupled-cluster theory via cluster analysis of the projected unrestricted Hartree-Fock wave function

Physical Review A ◽

10.1103/physreva.54.1210 ◽

1996 ◽

Vol 54 (2) ◽

pp. 1210-1241 ◽

Cited By ~ 96

Author(s):

Piotr Piecuch ◽

Robert Tobol/a ◽

Josef Paldus

Keyword(s):

Cluster Analysis ◽

Wave Function ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock

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SPIN ADAPTATIONS IN THE OPEN SHELL COUPLED CLUSTER THEORY WITH A SINGLE DETERMINANT RESTRICTED HARTREE-FOCK REFERENCE

Recent Advances in Coupled-Cluster Methods - Recent Advances in Computational Chemistry ◽

10.1142/9789812819529_0009 ◽

1997 ◽

pp. 275-306 ◽

Cited By ~ 21

Author(s):

Miroslav Urban ◽

Pavel Neogrády ◽

Ivan Hubač

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock

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Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

The Journal of Chemical Physics ◽

10.1063/1.2988052 ◽

2008 ◽

Vol 129 (14) ◽

pp. 144101 ◽

Cited By ~ 90

Author(s):

Mihály Kállay ◽

Jürgen Gauss

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock ◽

Approximate Treatment ◽

Reference Functions

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Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory

Mathematical Physics in Theoretical Chemistry ◽

10.1016/b978-0-12-813651-5.00003-6 ◽

2019 ◽

pp. 63-117 ◽

Cited By ~ 4

Author(s):

Jacob Townsend ◽

Justin K. Kirkland ◽

Konstantinos D. Vogiatzis

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Coupled Cluster ◽

Many Body ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock ◽

Many Body Perturbation Theory

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Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations

Physical Chemistry Chemical Physics ◽

10.1039/c2cp40698e ◽

2012 ◽

Vol 14 (19) ◽

pp. 6729 ◽

Cited By ~ 13

Author(s):

James B. Robinson ◽

Peter J. Knowles

Keyword(s):

Quantum Chemistry ◽

Coupled Cluster ◽

Covalent Bonds ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock ◽

Perturbative Treatment

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Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states

The Journal of Chemical Physics ◽

10.1063/1.3046453 ◽

2008 ◽

Vol 129 (24) ◽

pp. 244111 ◽

Cited By ~ 31

Author(s):

Monika Musial ◽

Rodney J. Bartlett

Keyword(s):

Fock Space ◽

Coupled Cluster ◽

Triplet States ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Full Inclusion ◽

Hartree Fock

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Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.5001320 ◽

2017 ◽

Vol 147 (17) ◽

pp. 174104 ◽

Cited By ~ 5

Author(s):

Lee M. J. Huntington ◽

Martin Krupička ◽

Frank Neese ◽

Róbert Izsák

Keyword(s):

High Spin ◽

Open Shell ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock

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