Automation of the implementation of spin‐adapted open‐shell coupled‐cluster theories relying on the unitary group formalism

Xiangzhu Li; Josef Paldus

doi:10.1063/1.468074

Automation of the implementation of spin‐adapted open‐shell coupled‐cluster theories relying on the unitary group formalism

The Journal of Chemical Physics ◽

10.1063/1.468074 ◽

1994 ◽

Vol 101 (10) ◽

pp. 8812-8826 ◽

Cited By ~ 136

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Unitary Group ◽

Open Shell ◽

Coupled Cluster

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Unitary group based open-shell coupled cluster method with corrections for connected triexcited clusters. II. Applications

Molecular Physics ◽

10.1080/00268979809482293 ◽

1998 ◽

Vol 94 (1) ◽

pp. 41-54 ◽

Cited By ~ 12

Author(s):

XIANGZHU LI ◽

JOSEF PALDUS

Keyword(s):

Unitary Group ◽

Open Shell ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

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Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

The Journal of Chemical Physics ◽

10.1063/1.4923436 ◽

2015 ◽

Vol 143 (1) ◽

pp. 011101 ◽

Cited By ~ 8

Author(s):

Dipayan Datta ◽

Jürgen Gauss

Keyword(s):

Unitary Group ◽

Hyperfine Coupling ◽

Open Shell ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Scheme ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Spin Densities

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Unitary group based open‐shell coupled cluster approach and triplet and open‐shell singlet stabilities of Hartree–Fock references

The Journal of Chemical Physics ◽

10.1063/1.470380 ◽

1995 ◽

Vol 103 (15) ◽

pp. 6536-6547 ◽

Cited By ~ 22

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Unitary Group ◽

Open Shell ◽

Coupled Cluster ◽

Cluster Approach ◽

Hartree Fock

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Unitary group based coupled cluster method for open-shell singlets: application to the a1Δ state of OH+

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00489-9 ◽

2000 ◽

Vol 527 (1-3) ◽

pp. 165-172 ◽

Cited By ~ 3

Author(s):

X. Li ◽

J. Paldus

Keyword(s):

Unitary Group ◽

Open Shell ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

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Unitary group based state specific open‐shell‐singlet coupled‐cluster method: Application to ozone and comparison with Hilbert and Fock space theories

The Journal of Chemical Physics ◽

10.1063/1.469005 ◽

1995 ◽

Vol 102 (20) ◽

pp. 8059-8070 ◽

Cited By ~ 25

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Unitary Group ◽

Fock Space ◽

Open Shell ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

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A unitary group based open‐shell coupled cluster study of vibrational frequencies in ground and excited states of first row diatomics

The Journal of Chemical Physics ◽

10.1063/1.471697 ◽

1996 ◽

Vol 104 (23) ◽

pp. 9555-9562 ◽

Cited By ~ 29

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Excited States ◽

Unitary Group ◽

Open Shell ◽

Vibrational Frequencies ◽

Coupled Cluster

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Unitary group approach to spin-adapted open-shell coupled cluster theory

International Journal of Quantum Chemistry ◽

10.1002/qua.560560302 ◽

1995 ◽

Vol 56 (3) ◽

pp. 129-155 ◽

Cited By ~ 60

Author(s):

Bogumi? Jeziorski ◽

Josef Paldus ◽

Piotr Jankowski

Keyword(s):

Unitary Group ◽

Open Shell ◽

Coupled Cluster ◽

Group Approach ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Unitary Group Approach

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Unitary group based open-shell coupled cluster method with corrections for connected triexcited clusters. II. Applications

Molecular Physics ◽

10.1080/002689798168330 ◽

1998 ◽

Vol 94 (1) ◽

pp. 41-54 ◽

Cited By ~ 2

Author(s):

XIANGZHU LI JOSEF PALDUS

Keyword(s):

Unitary Group ◽

Open Shell ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

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Unitary-group-based open-shell coupled-cluster method with corrections for connected triexcited clusters. I. Theory

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)70:1<65::aid-qua4>3.0.co;2-3 ◽

1998 ◽

Vol 70 (1) ◽

pp. 65-75 ◽

Cited By ~ 6

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Unitary Group ◽

Open Shell ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

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Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

The Journal of Chemical Physics ◽

10.1063/1.5018086 ◽

2018 ◽

Vol 148 (5) ◽

pp. 054107 ◽

Cited By ~ 4

Author(s):

Sangita Sen ◽

Avijit Shee ◽

Debashis Mukherjee

Keyword(s):

Ionization Potential ◽

Unitary Group ◽

Open Shell ◽

Heavy Elements ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

The Core ◽

Orbital Relaxation

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