Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/5.0025428 ◽

2020 ◽

Vol 153 (16) ◽

pp. 164109 ◽

Author(s):

Zikuan Wang ◽

Zhendong Li ◽

Yong Zhang ◽

Wenjian Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00496-6 ◽

2000 ◽

Vol 527 (1-3) ◽

pp. 229-244 ◽

Author(s):

J. Guan ◽

M.E. Casida ◽

D.R. Salahub

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Excitation Spectra ◽

Functional Theory ◽

Dependent Density

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Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.2751164 ◽

2007 ◽

Vol 127 (4) ◽

pp. 045105 ◽

Author(s):

Piet Th. van Duijnen ◽

Shannon N. Greene ◽

Nigel G. J. Richards

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Reaction Field ◽

Dependent Density

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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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Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.5121713 ◽

2019 ◽

Vol 151 (18) ◽

pp. 184111 ◽

Author(s):

Stanislav Komorovsky ◽

Peter J. Cherry ◽

Michal Repisky

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.07.036 ◽

2009 ◽

Vol 914 (1-3) ◽

pp. 60-73 ◽

Author(s):

Andrei Ipatov ◽

Felipe Cordova ◽

Loïc Joubert Doriol ◽

Mark E. Casida

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Density Functional ◽

Ground States ◽

Time Dependent ◽

Functional Theory ◽

Spin Contamination ◽

Dependent Density

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Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

The Journal of Chemical Physics ◽

10.1063/1.3573374 ◽

2011 ◽

Vol 134 (13) ◽

pp. 134101 ◽

Author(s):

Zhendong Li ◽

Wenjian Liu ◽

Yong Zhang ◽

Bingbing Suo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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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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Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

The Journal of Chemical Physics ◽

10.1063/1.3463799 ◽

2010 ◽

Vol 133 (6) ◽

pp. 064106 ◽

Author(s):

Zhendong Li ◽

Wenjian Liu

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Time Dependent ◽

Phase Approximation ◽

Functional Theory ◽

Dependent Density

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Circular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic801229c ◽

2008 ◽

Vol 47 (24) ◽

pp. 11656-11668 ◽

Author(s):

Jing Fan ◽

Michael Seth ◽

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Theoretical Study ◽

Time Dependent ◽

Functional Theory ◽

Circular Dichroïsm ◽

Dependent Density

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