Computation of ionization potentials using the unitary group based open-shell coupled-cluster theory

Chemical Physics Letters ◽

10.1016/0009-2614(94)01227-x ◽

1994 ◽

Vol 231 (1) ◽

pp. 1-8 ◽

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Unitary Group ◽

Ionization Potentials ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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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 ◽

Author(s):

Bogumi? Jeziorski ◽

Josef Paldus ◽

Piotr Jankowski

Keyword(s):

Unitary Group ◽

Coupled Cluster ◽

Group Approach ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Unitary Group Approach

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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 ◽

Author(s):

Sangita Sen ◽

Avijit Shee ◽

Debashis Mukherjee

Keyword(s):

Ionization Potential ◽

Unitary Group ◽

Heavy Elements ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

The Core ◽

Orbital Relaxation

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Unitary group based open-shell coupled cluster theory: Application to van der Waals interactions of high-spin systems

The Journal of Chemical Physics ◽

10.1063/1.479511 ◽

1999 ◽

Vol 111 (5) ◽

pp. 1857-1869 ◽

Author(s):

Piotr Jankowski ◽

Bogumil Jeziorski

Keyword(s):

High Spin ◽

Unitary Group ◽

Van Der Waals ◽

Spin Systems ◽

Van Der Waals Interactions ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Theory Application

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Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20180254 ◽

2019 ◽

Vol 92 (1) ◽

pp. 170-174 ◽

Author(s):

Masaaki Saitow ◽

Achintya K. Dutta ◽

Frank Neese

Keyword(s):

Carbon Nanotubes ◽

State Of The Art ◽

Single Walled Carbon Nanotubes ◽

Ionization Potentials ◽

Coupled Cluster ◽

Electron Affinities ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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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 ◽

Author(s):

Dipayan Datta ◽

Jürgen Gauss

Keyword(s):

Unitary Group ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Scheme ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

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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 ◽

Author(s):

Pavel Neogrády ◽

Miroslav Urban ◽

Ivan Hubac̆

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

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Partial fourth order schemes of triples in Fock-space coupled-cluster theory: Ionization potentials of ozone

Journal of the Indian Chemical Society ◽

10.1016/j.jics.2021.100166 ◽

2021 ◽

Vol 98 (11) ◽

pp. 100166

Author(s):

Suhita Basumallick ◽

Sourav Pal

Keyword(s):

Fourth Order ◽

Ionization Potentials ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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Application of open-shell coupled cluster theory to the ground state of GaAs

Theoretica Chimica Acta ◽

10.1007/bf01119621 ◽

1991 ◽

Vol 80 (2-3) ◽

pp. 215-219 ◽

Author(s):

Gustavo E. Scuseria

Keyword(s):

Ground State ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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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 ◽

Author(s):

Pavel Neogrády ◽

Miroslav Urban

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

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A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods

The Journal of Chemical Physics ◽

10.1063/1.479673 ◽

1999 ◽

Vol 111 (19) ◽

pp. 8785-8788 ◽

Author(s):

John F. Stanton ◽

Jürgen Gauss

Keyword(s):

Excitation Energy ◽

Direct Calculation ◽

Ionization Potentials ◽

Coupled Cluster ◽

Energy Methods ◽

Simple Scheme ◽

Coupled Cluster Theory ◽

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