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

So Hirata; Martin Head-Gordon; Rodney J. Bartlett

doi:10.1063/1.480443

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 excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory

Inorganica Chimica Acta ◽

10.1016/j.ica.2018.12.015 ◽

2019 ◽

Vol 487 ◽

pp. 281-286 ◽

Cited By ~ 1

Author(s):

Sergey Ketkov ◽

Elena Rychagova

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Sandwich Complexes ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-Dependent Density Functional Theory Study of Fe2(CO)9Low-Lying Electronic Excited States

The Journal of Physical Chemistry A ◽

10.1021/jp0646022 ◽

2006 ◽

Vol 110 (47) ◽

pp. 12900-12907 ◽

Cited By ~ 9

Author(s):

Luca Bertini ◽

Claudio Greco ◽

Luca De Gioia ◽

Piercarlo Fantucci

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Journal of Luminescence ◽

10.1016/j.jlumin.2011.06.006 ◽

2011 ◽

Vol 131 (11) ◽

pp. 2279-2285 ◽

Cited By ~ 7

Author(s):

Se Wang ◽

Ce Hao ◽

Zhanxian Gao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density ◽

Hydrogen Bonded

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Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states

Physical Chemistry Chemical Physics ◽

10.1039/b927049c ◽

2010 ◽

Vol 12 (32) ◽

pp. 9445 ◽

Cited By ~ 17

Author(s):

Ning-Ning Wei ◽

Ce Hao ◽

Zhilong Xiu ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Hydrogen Bonding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dihydrogen Bonding ◽

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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Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.3605504 ◽

2011 ◽

Vol 135 (1) ◽

pp. 014113 ◽

Cited By ~ 59

Author(s):

Jie Liu ◽

WanZhen Liang

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density functional theory study on the hydrogen bonding in electronic excited states of 6-amino-3-((thiophen-2-yl) methylene)-phthalide in methanol solution

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.06.013 ◽

2011 ◽

Vol 972 (1-3) ◽

pp. 57-62 ◽

Cited By ~ 3

Author(s):

Hong Dong ◽

Ce Hao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited States ◽

Density Functional ◽

Methanol Solution ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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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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Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene

The Journal of Physical Chemistry A ◽

10.1021/jp047219a ◽

2004 ◽

Vol 108 (43) ◽

pp. 9453-9460 ◽

Cited By ~ 15

Author(s):

Jian Wan ◽

Yanliang Ren ◽

Jianming Wu ◽

Xin Xu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory

Journal of Physics Conference Series ◽

10.1088/1742-6596/367/1/012001 ◽

2012 ◽

Vol 367 ◽

pp. 012001 ◽

Cited By ~ 7

Author(s):

Leonardo Bernasconi ◽

Ross Webster ◽

Stanko Tomić ◽

Nicholas M Harrison

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optical Response ◽

Time Dependent ◽

Functional Theory ◽

Hartree Fock ◽

Extended Systems ◽

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

Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory

Time-Dependent Density Functional Theory Study of Fe2(CO)9Low-Lying Electronic Excited States

Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states

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

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

Time-dependent density functional theory study on the hydrogen bonding in electronic excited states of 6-amino-3-((thiophen-2-yl) methylene)-phthalide in methanol solution

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

Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene

Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory

Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory