Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

Yinan Shu; Edward G. Hohenstein; Benjamin G. Levine

doi:10.1063/1.4905124

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

The Journal of Chemical Physics ◽

10.1063/1.4905124 ◽

2015 ◽

Vol 142 (2) ◽

pp. 024102 ◽

Cited By ~ 35

Author(s):

Yinan Shu ◽

Edward G. Hohenstein ◽

Benjamin G. Levine

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Natural Orbitals ◽

Electronic Excited States ◽

Orbital Basis

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The low-lying singlet electronic excited states of HfO2: A symmetry adapted cluster–configuration interaction (SAC-CI) study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2016.07.006 ◽

2016 ◽

Vol 1091 ◽

pp. 49-56 ◽

Cited By ~ 3

Author(s):

Yung-Ching Chou

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Electronic Excited States ◽

Cluster Configuration

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The low-lying singlet electronic excited states of TiO2: A symmetry adapted cluster-configuration interaction (SAC-CI) study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.02.012 ◽

2015 ◽

Vol 1059 ◽

pp. 51-59 ◽

Cited By ~ 7

Author(s):

Yung-Ching Chou

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Electronic Excited States ◽

Cluster Configuration

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Electronic-excited states of nitroanilines. II. A configuration interaction study and UV spectrum of the paranitroaniline single crystal

Chemical Physics ◽

10.1016/0301-0104(77)85143-4 ◽

1977 ◽

Vol 25 (3) ◽

pp. 333-341 ◽

Cited By ~ 37

Author(s):

F. Bertinelli ◽

P. Palmieri ◽

A. Brillante ◽

C. Taliani

Keyword(s):

Single Crystal ◽

Excited States ◽

Configuration Interaction ◽

Interaction Study ◽

Uv Spectrum ◽

Electronic Excited States

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The low-lying triplet electronic excited states of TiO2 and ZrO2: A symmetry adapted cluster–configuration interaction (SAC-CI) study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.09.009 ◽

2018 ◽

Vol 1143 ◽

pp. 20-28 ◽

Cited By ~ 2

Author(s):

Yung-Ching Chou

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Electronic Excited States ◽

Cluster Configuration

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The low-lying singlet electronic excited states of ZrO2: A symmetry adapted cluster–configuration interaction (SAC–CI) study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.07.021 ◽

2015 ◽

Vol 1069 ◽

pp. 112-118 ◽

Cited By ~ 8

Author(s):

Yung-Ching Chou

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Electronic Excited States ◽

Cluster Configuration

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Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC–CI) Method: Confined Electronic Excited States of Furan as a Test Case

Journal of Chemical Theory and Computation ◽

10.1021/ct5011517 ◽

2015 ◽

Vol 11 (5) ◽

pp. 2063-2076 ◽

Cited By ~ 19

Author(s):

Ryoichi Fukuda ◽

Masahiro Ehara ◽

Roberto Cammi

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Test Case ◽

Extreme Pressure ◽

Molecular Systems ◽

Electronic Excited States ◽

Cluster Configuration ◽

Polarizable Continuum

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A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

Chemical Physics Letters ◽

10.1016/0009-2614(94)00070-0 ◽

1994 ◽

Vol 219 (1-2) ◽

pp. 21-29 ◽

Cited By ~ 475

Author(s):

Martin Head-Gordon ◽

Rudolph J. Rico ◽

Manabu Oumi ◽

Timothy J. Lee

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Electronic Excited States

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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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Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00725 ◽

2017 ◽

Vol 13 (11) ◽

pp. 5354-5366 ◽

Cited By ~ 38

Author(s):

Jeffrey B. Schriber ◽

Francesco A. Evangelista

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Electronic Excited States

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The low-lying doublet electronic excited states of ZrO2−: A symmetry adapted cluster–configuration interaction (SAC-CI) study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2017.10.016 ◽

2017 ◽

Vol 1122 ◽

pp. 40-46 ◽

Cited By ~ 2

Author(s):

Yung-Ching Chou

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Electronic Excited States ◽

Cluster Configuration

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