Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

Xing Zhang; John M. Herbert

doi:10.1063/1.4891984

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4891984 ◽

2014 ◽

Vol 141 (6) ◽

pp. 064104 ◽

Cited By ~ 55

Author(s):

Xing Zhang ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2002.8622 ◽

2002 ◽

Vol 216 (1) ◽

pp. 81-89 ◽

Cited By ~ 9

Author(s):

Chang-Guo Zhan ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

The Journal of Physical Chemistry A ◽

10.1021/jp5072428 ◽

2014 ◽

Vol 118 (51) ◽

pp. 11987-11998 ◽

Cited By ~ 50

Author(s):

Yu Harabuchi ◽

Kristopher Keipert ◽

Federico Zahariev ◽

Tetsuya Taketsugu ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dynamics Simulations ◽

Dependent Density

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Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

The Journal of Chemical Physics ◽

10.1063/1.3479401 ◽

2010 ◽

Vol 133 (11) ◽

pp. 114104 ◽

Cited By ~ 62

Author(s):

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Hans Ågren

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Electron Excitation ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00537 ◽

2018 ◽

Vol 14 (10) ◽

pp. 5156-5168 ◽

Cited By ~ 5

Author(s):

Qinghui Ge ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Decomposition Analysis ◽

Time Dependent ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Dependent Density

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Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory

Molecular Physics ◽

10.1080/00268976.2020.1764120 ◽

2020 ◽

Vol 118 (19-20) ◽

pp. e1764120 ◽

Cited By ~ 2

Author(s):

Edison Salazar ◽

Shirin Faraji

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0819-2 ◽

2010 ◽

Vol 129 (3-5) ◽

pp. 331-342 ◽

Cited By ~ 29

Author(s):

Michael Seth ◽

Grzegorz Mazur ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Amsterdam Density Functional ◽

Dependent Density

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A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b03176 ◽

2019 ◽

Vol 123 (27) ◽

pp. 5815-5825 ◽

Cited By ~ 8

Author(s):

Marc de Wergifosse ◽

Christoph Bannwarth ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Theory Approach ◽

Excitation Spectra ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

The Journal of Chemical Physics ◽

10.1063/1.1545679 ◽

2003 ◽

Vol 118 (11) ◽

pp. 4807-4818 ◽

Cited By ~ 396

Author(s):

Yihan Shao ◽

Martin Head-Gordon ◽

Anna I. Krylov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Theory Theory ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.4798402 ◽

2013 ◽

Vol 138 (13) ◽

pp. 134111 ◽

Cited By ~ 50

Author(s):

Miho Isegawa ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Ground State ◽

Carbonyl Compounds ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.2973541 ◽

2008 ◽

Vol 129 (10) ◽

pp. 104103 ◽

Cited By ~ 375

Author(s):

Mario R. Silva-Junior ◽

Marko Schreiber ◽

Stephan P. A. Sauer ◽

Walter Thiel

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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