Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories

Hiroshi Nakatsuji

doi:10.1063/1.1430741

Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories

The Journal of Chemical Physics ◽

10.1063/1.1430741 ◽

2002 ◽

Vol 116 (5) ◽

pp. 1811-1824 ◽

Cited By ~ 28

Author(s):

Hiroshi Nakatsuji

Keyword(s):

Wave Function ◽

Excited States ◽

Configuration Interaction ◽

Coupled Cluster ◽

Exact Wave Function

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Structure of the exact wave function. II. Iterative configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.1383032 ◽

2001 ◽

Vol 115 (5) ◽

pp. 2000-2006 ◽

Cited By ~ 53

Author(s):

Hiroshi Nakatsuji ◽

Ernest R. Davidson

Keyword(s):

Wave Function ◽

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Exact Wave Function

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Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis

The Journal of Chemical Physics ◽

10.1063/1.1487830 ◽

2002 ◽

Vol 117 (1) ◽

pp. 9-12 ◽

Cited By ~ 33

Author(s):

Hiroshi Nakatsuji ◽

Masahiro Ehara

Keyword(s):

Wave Function ◽

Configuration Interaction ◽

Finite Basis ◽

Interaction Method ◽

Configuration Interaction Method ◽

Exact Wave Function ◽

Molecular Systems

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A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

The Journal of Chemical Physics ◽

10.1063/1.4894482 ◽

2014 ◽

Vol 141 (10) ◽

pp. 104302 ◽

Cited By ~ 19

Author(s):

David Feller ◽

Kirk A. Peterson ◽

Ernest R. Davidson

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Systematic Approach ◽

Coupled Cluster

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Low-lying valence excited states of CNC, C2N, N3, and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies

Molecular Physics ◽

10.1080/00268970802672668 ◽

2009 ◽

Vol 107 (8-12) ◽

pp. 871-880 ◽

Cited By ~ 13

Author(s):

Masahiro Ehara ◽

Jeffery R. Gour ◽

Piotr Piecuch

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Equation Of Motion ◽

Coupled Cluster ◽

Cluster Configuration

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Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

Chemical Physics ◽

10.1016/j.chemphys.2011.09.022 ◽

2012 ◽

Vol 399 ◽

pp. 94-110 ◽

Cited By ~ 7

Author(s):

Masahiro Ehara ◽

Piotr Piecuch ◽

Jesse J. Lutz ◽

Jeffrey R. Gour

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Equation Of Motion ◽

Coupled Cluster ◽

Electronically Excited States ◽

Electronically Excited ◽

Cluster Configuration

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The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states

Chemical Physics Letters ◽

10.1016/0009-2614(93)e1398-z ◽

1994 ◽

Vol 218 (1-2) ◽

pp. 139-146 ◽

Cited By ~ 33

Author(s):

Rudolph J. Rico ◽

Timothy J. Lee ◽

Martin Head-Gordon

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia

International Journal of Quantum Chemistry ◽

10.1002/qua.560320748 ◽

1987 ◽

Vol 32 (S21) ◽

pp. 495-501 ◽

Cited By ~ 24

Author(s):

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Julia E. Rice ◽

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Wave Function ◽

Dipole Moment ◽

Configuration Interaction ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Inversion Barrier ◽

Double Excitation ◽

Analytic Evaluation ◽

Infrared Intensities ◽

And Inversion

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Fragment-based configuration interaction wave function to calculate environmental effect on excited states in proteins and solutions

Chemical Physics Letters ◽

10.1016/j.cplett.2013.03.082 ◽

2013 ◽

Vol 571 ◽

pp. 77-81 ◽

Cited By ~ 8

Author(s):

Jun-ya Hasegawa

Keyword(s):

Wave Function ◽

Excited States ◽

Configuration Interaction ◽

Environmental Effect

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Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule†

The Journal of Physical Chemistry A ◽

10.1021/jp904914m ◽

2009 ◽

Vol 113 (45) ◽

pp. 12607-12614 ◽

Cited By ~ 31

Author(s):

Lasse Kragh Sørensen ◽

Stefan Knecht ◽

Timo Fleig ◽

Christel M. Marian

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Coupled Cluster ◽

Configuration Interaction Calculations

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Simultaneous optimization of exponents, centers of Gaussian-type basis functions, and geometry with full-configuration interaction wave function: Application to the ground and excited states of hydrogen molecule

The Journal of Chemical Physics ◽

10.1063/1.1288382 ◽

2000 ◽

Vol 113 (12) ◽

pp. 4942 ◽

Cited By ~ 18

Author(s):

Masanori Tachikawa ◽

Yoshihiro Osamura

Keyword(s):

Wave Function ◽

Excited States ◽

Configuration Interaction ◽

Hydrogen Molecule ◽

Basis Functions ◽

Simultaneous Optimization ◽

Full Configuration Interaction ◽

Gaussian Type

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