Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory

Dipayan Datta; Jürgen Gauss

doi:10.1021/acs.jctc.8b01048

Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01048 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1572-1592 ◽

Cited By ~ 5

Author(s):

Dipayan Datta ◽

Jürgen Gauss

Keyword(s):

Unitary Group ◽

Hyperfine Coupling ◽

Main Group ◽

Accurate Prediction ◽

Coupled Cluster ◽

Main Group Elements ◽

Coupled Cluster Theory ◽

Cluster Theory

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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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Benchmarking Isotropic Hyperfine Coupling Constants Using (QTP) DFT functionals and Coupled Cluster Theory

The Journal of Chemical Physics ◽

10.1063/5.0069928 ◽

2021 ◽

Author(s):

Zachary Wayne Windom ◽

Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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A size consistent unitary group approach Multi-reference linear coupled cluster theory

Molecular Physics ◽

10.1080/00268978300102861 ◽

1983 ◽

Vol 50 (5) ◽

pp. 1077-1082 ◽

Cited By ~ 45

Author(s):

Howard Baker ◽

Michael A. Robb

Keyword(s):

Unitary Group ◽

Coupled Cluster ◽

Group Approach ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Unitary Group Approach

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Erratum: “Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications” [J. Chem. Phys. 137, 024105 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4847835 ◽

2013 ◽

Vol 139 (22) ◽

pp. 229903 ◽

Cited By ~ 2

Author(s):

Rahul Maitra ◽

Debalina Sinha ◽

Debashis Mukherjee

Keyword(s):

Unitary Group ◽

Chem Phys ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Theory Formulation

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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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Accurate Prediction of Bond Dissociation Energies and Barrier Heights for High-Energy Caged Nitro and Nitroamino Compounds Using a Coupled Cluster Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b01506 ◽

2019 ◽

Vol 123 (23) ◽

pp. 4883-4890 ◽

Cited By ~ 12

Author(s):

Vitaly G. Kiselev ◽

C. Franklin Goldsmith

Keyword(s):

High Energy ◽

Accurate Prediction ◽

Coupled Cluster ◽

Bond Dissociation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Barrier Heights

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Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications

The Journal of Chemical Physics ◽

10.1063/1.4731341 ◽

2012 ◽

Vol 137 (2) ◽

pp. 024105 ◽

Cited By ~ 30

Author(s):

Rahul Maitra ◽

Debalina Sinha ◽

Debashis Mukherjee

Keyword(s):

Unitary Group ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Theory Formulation

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Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double excitations

The Journal of Chemical Physics ◽

10.1063/1.4747702 ◽

2012 ◽

Vol 137 (9) ◽

pp. 094104 ◽

Cited By ~ 14

Author(s):

Debalina Sinha ◽

Rahul Maitra ◽

Debashis Mukherjee

Keyword(s):

Unitary Group ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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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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First-order properties from internally contracted multireference coupled-cluster theory with particular focus on hyperfine coupling tensors

The Journal of Chemical Physics ◽

10.1063/1.5040587 ◽

2018 ◽

Vol 149 (6) ◽

pp. 064101 ◽

Cited By ~ 3

Author(s):

Pradipta Kumar Samanta ◽

Andreas Köhn

Keyword(s):

Hyperfine Coupling ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

First Order

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