Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

Marco Caricato; Thom Vreven; Gary W. Trucks; Michael J. Frisch; Kenneth B. Wiberg

doi:10.1063/1.3236938

Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock

The Journal of Chemical Physics ◽

10.1063/1.3236938 ◽

2009 ◽

Vol 131 (13) ◽

pp. 134105 ◽

Cited By ~ 13

Author(s):

Marco Caricato ◽

Thom Vreven ◽

Gary W. Trucks ◽

Michael J. Frisch ◽

Kenneth B. Wiberg

Keyword(s):

Density Functional Theory ◽

Hybrid Method ◽

Configuration Interaction ◽

Density Functional ◽

Equation Of Motion ◽

Time Dependent ◽

Functional Theory ◽

Hartree Fock ◽

Dependent Density

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Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems

The Journal of Chemical Physics ◽

10.1063/1.480443 ◽

1999 ◽

Vol 111 (24) ◽

pp. 10774-10786 ◽

Cited By ~ 152

Author(s):

So Hirata ◽

Martin Head-Gordon ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Hartree Fock ◽

Extended Systems ◽

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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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

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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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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Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods

Chemical Physics Letters ◽

10.1016/j.cplett.2009.01.073 ◽

2009 ◽

Vol 470 (4-6) ◽

pp. 353-357 ◽

Cited By ~ 26

Author(s):

N. Govind ◽

P.V. Sushko ◽

W.P. Hess ◽

M. Valiev ◽

K. Kowalski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Equation Of Motion ◽

Potassium Bromide ◽

Time Dependent ◽

Coupled Cluster ◽

Functional Theory ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Dependent Density

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Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

The Journal of Chemical Physics ◽

10.1063/1.4974327 ◽

2017 ◽

Vol 146 (4) ◽

pp. 044119 ◽

Cited By ~ 7

Author(s):

R. van Meer ◽

O. V. Gritsenko ◽

E. J. Baerends

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Natural Orbital ◽

Functional Theory ◽

Hartree Fock ◽

Natural Orbital Functional Theory ◽

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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Electron correlation of one-dimensionalH2in intense laser fields: Time-dependent extended Hartree-Fock and time-dependent density-functional-theory approaches

Physical Review A ◽

10.1103/physreva.73.032708 ◽

2006 ◽

Vol 73 (3) ◽

Cited By ~ 28

Author(s):

Nam A. Nguyen ◽

André D. Bandrauk

Keyword(s):

Density Functional Theory ◽

Electron Correlation ◽

Density Functional ◽

Time Dependent ◽

Intense Laser ◽

Intense Laser Fields ◽

Laser Fields ◽

Functional Theory ◽

Hartree Fock ◽

Dependent Density

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Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01199 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1690-1704 ◽

Cited By ~ 3

Author(s):

Dávid Mester ◽

Mihály Kállay

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Hybrid Functionals ◽

Dependent Density

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