Complete active space self‐consistent field and density functional study of FNO

Theodore S. Dibble; Joseph S. Francisco; Robert J. Deeth; Michael R. Hand; Ian H. Williams

doi:10.1063/1.466960

Complete active space self‐consistent field and density functional study of FNO

The Journal of Chemical Physics ◽

10.1063/1.466960 ◽

1994 ◽

Vol 100 (1) ◽

pp. 459-463 ◽

Cited By ~ 9

Author(s):

Theodore S. Dibble ◽

Joseph S. Francisco ◽

Robert J. Deeth ◽

Michael R. Hand ◽

Ian H. Williams

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Absorption, resonance, the preresonance Raman study of the 1,3-dicyanomethylene croconate dianion using complete active space self-consistent field and density functional theory methods

The Journal of Chemical Physics ◽

10.1063/1.1626544 ◽

2003 ◽

Vol 119 (24) ◽

pp. 12795-12804 ◽

Cited By ~ 10

Author(s):

M. Makowski ◽

M. T. Pawlikowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Absorption Resonance ◽

Self Consistent ◽

Self Consistent Field ◽

Raman Study

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

The Journal of Chemical Physics ◽

10.1063/1.1420748 ◽

2002 ◽

Vol 116 (1) ◽

pp. 42 ◽

Cited By ~ 112

Author(s):

Thorsten Klüner ◽

Niranjan Govind ◽

Yan Alexander Wang ◽

Emily A. Carter

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Complete Active Space ◽

Active Space ◽

Embedding Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Self-consistent field/density functional study of conformational properties of polymers at interfaces: Role of intramolecular interactions

The Journal of Chemical Physics ◽

10.1063/1.2976339 ◽

2008 ◽

Vol 129 (10) ◽

pp. 104901 ◽

Cited By ~ 17

Author(s):

Paweł Bryk ◽

Luis G. MacDowell

Keyword(s):

Density Functional ◽

Intramolecular Interactions ◽

Functional Study ◽

Density Functional Study ◽

Field Density ◽

Consistent Field ◽

Self Consistent ◽

Conformational Properties ◽

Self Consistent Field

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Absorption, resonance, and near-resonance Raman studies of the tetracyanoquinodimethane neutral and its monoanion in terms of density functional theory and complete active space self-consistent field methods

International Journal of Quantum Chemistry ◽

10.1002/qua.20941 ◽

2006 ◽

Vol 106 (8) ◽

pp. 1736-1748 ◽

Cited By ~ 19

Author(s):

Marcin Makowski ◽

Marek T. Pawlikowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Field Methods ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Near Resonance ◽

Self Consistent ◽

Self Consistent Field

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A Complete Active Space Self-Consistent Field and Density Functional Theory Study of S0, T1, S1 States of Five Phenol ortho-Derivatives

Asian Journal of Chemistry ◽

10.14233/ajchem.2014.17891 ◽

2014 ◽

Vol 26 (24) ◽

pp. 8431-8435

Author(s):

Chengguo Wu ◽

Yanchun Gong ◽

Suhong He ◽

Binfei Dai ◽

Yanhua Huang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Density Functional and Complete Active Space Self-Consistent Field Investigations on the Structure and Electronic Properties of TiCx(x= 2−4) Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp980733u ◽

1998 ◽

Vol 102 (25) ◽

pp. 4883-4889 ◽

Cited By ~ 29

Author(s):

R. Sumathi ◽

M. Hendrickx

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Field Investigations ◽

Self Consistent ◽

Self Consistent Field

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On the spectroscopy of AgCl: A complete active space self-consistent field+averaged coupled pair functional study

The Journal of Chemical Physics ◽

10.1063/1.1484386 ◽

2002 ◽

Vol 117 (3) ◽

pp. 1047-1054 ◽

Cited By ~ 18

Author(s):

A. Ramı́rez-Solı́s

Keyword(s):

Functional Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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The Franck–Condon and Dushinsky effects in the lowest energy 12B3u doublet of the tetracyanoquinodimethane (TCNQ) monoanion: the absorption and resonance Raman studies in terms of the density functional theory (DFT) and complete active space self-consistent field (CASSCF) methods

Chemical Physics Letters ◽

10.1016/j.cplett.2004.03.026 ◽

2004 ◽

Vol 388 (4-6) ◽

pp. 367-373 ◽

Cited By ~ 9

Author(s):

Marcin Makowski ◽

Marek T Pawlikowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

The Density Functional Theory ◽

Self Consistent ◽

Self Consistent Field ◽

Franck Condon

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Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

The Journal of Chemical Physics ◽

10.1063/1.3607312 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044118 ◽

Cited By ~ 51

Author(s):

Ke Yang ◽

Roberto Peverati ◽

Donald G. Truhlar ◽

Rosendo Valero

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Functional Theory ◽

Density Functional Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Dependent Density

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A study with a complete-active-space self-consistent-field plus density functional theory combination: The low-lying bound states of N 2

Theoretical Chemistry Accounts ◽

10.1007/s00214-003-0457-z ◽

2003 ◽

Vol 110 (4) ◽

pp. 276-283 ◽

Cited By ~ 6

Author(s):

E. San-Fabi�n ◽

L. Pastor-Abia

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bound States ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Theory Combination

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