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

Masanori Tachikawa; Yoshihiro Osamura

doi:10.1063/1.1288382

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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Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: Application to isotopomers of the hydrogen molecule

The Journal of Chemical Physics ◽

10.1063/1.2912939 ◽

2008 ◽

Vol 128 (16) ◽

pp. 164118 ◽

Cited By ~ 22

Author(s):

Takayoshi Ishimoto ◽

Masanori Tachikawa ◽

Umpei Nagashima

Keyword(s):

Molecular Orbital ◽

Configuration Interaction ◽

Hydrogen Molecule ◽

Orbital Method ◽

Molecular Orbital Method ◽

Full Configuration Interaction ◽

Gaussian Type ◽

Rotational Motions

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Configuration-interaction method with Hylleraas-Gaussian-type basis functions in cylindrical coordinates: Helium atom in a strong magnetic field

Physical Review A ◽

10.1103/physreva.77.043414 ◽

2008 ◽

Vol 77 (4) ◽

Cited By ~ 15

Author(s):

Xiaofeng Wang ◽

Haoxue Qiao

Keyword(s):

Magnetic Field ◽

Strong Magnetic Field ◽

Helium Atom ◽

Configuration Interaction ◽

Basis Functions ◽

Interaction Method ◽

Cylindrical Coordinates ◽

Configuration Interaction Method ◽

Gaussian Type

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Ionic Configuration Interaction in Some Excited States of the Hydrogen Molecule

Proceedings of the Physical Society Section A ◽

10.1088/0370-1298/68/7/311 ◽

1955 ◽

Vol 68 (7) ◽

pp. 632-636 ◽

Cited By ~ 14

Author(s):

J T Lewis

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Hydrogen Molecule ◽

Ionic Configuration

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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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Full configuration interaction calculation of singlet excited states of Be3

The Journal of Chemical Physics ◽

10.1063/1.1792152 ◽

2004 ◽

Vol 121 (15) ◽

pp. 7103-7109 ◽

Cited By ~ 13

Author(s):

José Miguel Junquera-Hernández ◽

José Sánchez-Marı́n ◽

Gian Luigi Bendazzoli ◽

Stefano Evangelisti

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Full Configuration Interaction ◽

Full Configuration Interaction Calculation

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Publisher's Note: “Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo” [J. Chem. Phys. 137, 191102 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4773062 ◽

2013 ◽

Vol 138 (2) ◽

pp. 029901

Author(s):

George H. Booth ◽

Garnet Kin-Lic Chan

Keyword(s):

Monte Carlo ◽

Excited States ◽

Configuration Interaction ◽

Correlation Functions ◽

Quantum Monte Carlo ◽

Spectral Properties ◽

Chem Phys ◽

Full Configuration Interaction ◽

Dynamic Correlation

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Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution

The Journal of Chemical Physics ◽

10.1063/1.4986963 ◽

2017 ◽

Vol 146 (24) ◽

pp. 244105 ◽

Cited By ~ 27

Author(s):

N. S. Blunt ◽

George H. Booth ◽

Ali Alavi

Keyword(s):

Monte Carlo ◽

Excited States ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Dipole Moments ◽

Density Matrices ◽

Transition Dipole ◽

Full Configuration Interaction ◽

Transition Dipole Moments ◽

Parallel Distribution

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Full configuration interaction wave function as a formal solution to the optimized effective potential and Kohn–Sham models in finite basis sets

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.10.037 ◽

2010 ◽

Vol 943 (1-3) ◽

pp. 90-93 ◽

Cited By ~ 2

Author(s):

Daniel R. Rohr ◽

Andreas Savin

Keyword(s):

Wave Function ◽

Effective Potential ◽

Configuration Interaction ◽

Formal Solution ◽

Finite Basis ◽

Basis Sets ◽

Full Configuration Interaction ◽

Optimized Effective Potential

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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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Generalized oscillator-strength calculations for some low-lying excited states ofH2using a high-accuracy configuration-interaction wave function

Physical Review A ◽

10.1103/physreva.48.166 ◽

1993 ◽

Vol 48 (1) ◽

pp. 166-172 ◽

Cited By ~ 26

Author(s):

J. W. Liu ◽

S. Hagstrom

Keyword(s):

Wave Function ◽

Oscillator Strength ◽

Excited States ◽

Configuration Interaction ◽

High Accuracy ◽

Generalized Oscillator

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