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

Takayoshi Ishimoto; Masanori Tachikawa; Umpei Nagashima

doi:10.1063/1.2912939

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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The variational alternant molecular orbital method for 3-D and 2-D hydrogen molecule

International Journal of Quantum Chemistry ◽

10.1002/qua.560300511 ◽

1986 ◽

Vol 30 (5) ◽

pp. 685-694 ◽

Cited By ~ 7

Author(s):

E. A. de Andrada E Silva ◽

I. C. da Cunha Lima ◽

A. Ferreira da Silva

Keyword(s):

Molecular Orbital ◽

Hydrogen Molecule ◽

Orbital Method ◽

Molecular Orbital Method

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Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method†

The Journal of Physical Chemistry A ◽

10.1021/jp901601u ◽

2009 ◽

Vol 113 (45) ◽

pp. 12396-12403 ◽

Cited By ~ 47

Author(s):

Kurt A. Kistler ◽

Spiridoula Matsika

Keyword(s):

Molecular Dynamics ◽

Molecular Orbital ◽

Configuration Interaction ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Solvatochromic Shifts

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Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-1052-3 ◽

2011 ◽

Vol 130 (4-6) ◽

pp. 679-685 ◽

Cited By ~ 1

Author(s):

Naoto Shimizu ◽

Takayoshi Ishimoto ◽

Masanori Tachikawa

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Molecular Systems ◽

Gaussian Type ◽

Orbital Exponents

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Electronic States of para-Benzoquinone. I. Calculation of the Energy Levels by a Semi-empirical Molecular Orbital Method Neglecting Configuration Interaction

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.30.168 ◽

1957 ◽

Vol 30 (2) ◽

pp. 168-177 ◽

Cited By ~ 46

Author(s):

Tosinobu Anno ◽

Ikuo Matubara ◽

Akira Sadô

Keyword(s):

Molecular Orbital ◽

Configuration Interaction ◽

Energy Levels ◽

Electronic States ◽

Orbital Method ◽

Molecular Orbital Method ◽

Semi Empirical

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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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Electronic States ofPara‐Benzoquinone. II. Calculation of the Energy Levels by a Semiempirical Molecular Orbital Method Including Configuration Interaction

The Journal of Chemical Physics ◽

10.1063/1.1743453 ◽

1957 ◽

Vol 26 (4) ◽

pp. 967-968 ◽

Cited By ~ 29

Author(s):

Tosinobu Anno ◽

Akira Sadô ◽

Ikuo Matubara

Keyword(s):

Molecular Orbital ◽

Configuration Interaction ◽

Energy Levels ◽

Electronic States ◽

Orbital Method ◽

Molecular Orbital Method ◽

Semiempirical Molecular Orbital

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A Study on the Design of High-Stength Titanium Alloys Using DV-Xα Molecular Orbital Method

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2011.49.9.739 ◽

2011 ◽

Vol 49 (9) ◽

Keyword(s):

Titanium Alloys ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method

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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions

The Journal of Chemical Physics ◽

10.1063/5.0039520 ◽

2021 ◽

Vol 154 (11) ◽

pp. 111102

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Boundary Conditions ◽

Molecular Orbital ◽

Density Functional ◽

Periodic Boundary ◽

Tight Binding ◽

Periodic Boundary Conditions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Recent Advances of the Fragment Molecular Orbital Method

10.1007/978-981-15-9235-5 ◽

2021 ◽

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Recent Advances

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Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00277 ◽

2015 ◽

Vol 11 (7) ◽

pp. 3053-3064 ◽

Cited By ~ 20

Author(s):

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Takeshi Nagata ◽

Kazuo Kitaura ◽

Shinichiro Nakamura

Keyword(s):

Molecular Orbital ◽

Chemical Reactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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