Excitation Energies and Properties of Open-Shell Singlet Molecules

Mapping Intimacies ◽

10.1007/978-3-319-08120-5 ◽

2014 ◽

Author(s):

Masayoshi Nakano

Keyword(s):

Excitation Energies

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Investigation of excitation energies and Hund's rule in open shell quantum dots by diffusion Monte Carlo

The European Physical Journal B ◽

10.1140/epjb/e2002-00169-x ◽

2002 ◽

Vol 27 (3) ◽

pp. 385-392 ◽

Author(s):

L. Colletti ◽

F. Pederiva ◽

E. Lipparini ◽

C.J. Umrigar

Keyword(s):

Quantum Dots ◽

Monte Carlo ◽

Diffusion Monte Carlo ◽

Excitation Energies ◽

Hund’S Rule ◽

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A non-perturbative open-shell theory for ionisation potential and excitation energies using HF ground state as the vacuum

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/12/1/009 ◽

1979 ◽

Vol 12 (1) ◽

pp. 1-18 ◽

Author(s):

A Mukhopadhyay ◽

R K Moitra ◽

D Mukherjee

Keyword(s):

Ground State ◽

Shell Theory ◽

Ionisation Potential ◽

Excitation Energies

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Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. I. Transformed reference via an intermediate configuration Kohn-Sham density-functional theory and applications to d1 and d2 systems with octahedral and tetrahedral symmetries

The Journal of Chemical Physics ◽

10.1063/1.2047553 ◽

2005 ◽

Vol 123 (14) ◽

pp. 144105 ◽

Author(s):

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ground States ◽

Excitation Energies ◽

Functional Theory ◽

Intermediate Configuration

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Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms

The Journal of Chemical Physics ◽

10.1063/1.2187004 ◽

2006 ◽

Vol 124 (14) ◽

pp. 144105 ◽

Author(s):

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Oscillator Strengths ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Intermediate Configuration ◽

Dependent Density

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Excitation energies of some d1systems calculated using time-dependent density functional theory: an implementation of open-shell TDDFT theory for doublet–doublet excitations

Molecular Physics ◽

10.1080/0026897042000275080 ◽

2004 ◽

Vol 102 (23-24) ◽

pp. 2585-2595 ◽

Author(s):

Fan Wang ◽

Tom Ziegler *

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach

The Journal of Chemical Physics ◽

10.1063/1.4801790 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164101 ◽

Author(s):

Tim Kowalczyk ◽

Takashi Tsuchimochi ◽

Po-Ta Chen ◽

Laken Top ◽

Troy Van Voorhis

Keyword(s):

Excitation Energies ◽

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The relativistic open shell coupled cluster method: Direct calculation of excitation energies in the Ne atom

The Journal of Chemical Physics ◽

10.1063/1.463416 ◽

1992 ◽

Vol 97 (11) ◽

pp. 8455-8458 ◽

Author(s):

Ephraim Ilyabaev ◽

Uzi Kaldor

Keyword(s):

Direct Calculation ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Excitation Energies

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Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00544 ◽

2021 ◽

Author(s):

Verònica Postils ◽

Fernando Ruipérez ◽

David Casanova

Keyword(s):

Excitation Energies ◽

Triplet Excitation

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Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.5040233 ◽

2018 ◽

Vol 149 (7) ◽

pp. 074102 ◽

Author(s):

Michael Böckers ◽

Johannes Neugebauer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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The open‐shell coupled‐cluster method: Excitation energies and ionization potentials of H2O

The Journal of Chemical Physics ◽

10.1063/1.453592 ◽

1987 ◽

Vol 87 (1) ◽

pp. 467-471 ◽

Author(s):

Uzi Kaldor

Keyword(s):

Ionization Potentials ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Excitation Energies

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