Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

2004 ◽  
Vol 121 (6) ◽  
pp. 2483 ◽  
Author(s):  
Dmitri G. Fedorov ◽  
Kazuo Kitaura
Keyword(s):  
Perturbation Theory ◽  
Molecular Orbital ◽  
Second Order ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory

2007 ◽  
Vol 28 (9) ◽  
pp. 1476-1484 ◽  
Author(s):  
Dmitri G. Fedorov ◽  
Kazuya Ishimura ◽  
Toyokazu Ishida ◽  
Kazuo Kitaura ◽  
Peter Pulay ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Moller Plesset ◽  
Three Body ◽  
Plesset Perturbation Theory

A parallelized integral-direct second-order M�ller?Plesset perturbation theory method with a fragment molecular orbital scheme

2004 ◽  
Vol 112 (5-6) ◽  
pp. 442-452 ◽  
Author(s):  
Yuji Mochizuki ◽  
Tatsuya Nakano ◽  
Shigeru Koikegami ◽  
Souichirou Tanimori ◽  
Yukinobu Abe ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Molecular Orbital ◽  
Second Order ◽  
Theory Method ◽  
Fragment Molecular Orbital ◽  
Plesset Perturbation Theory

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

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
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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