Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method

2011 ◽  
Vol 135 (4) ◽  
pp. 044110 ◽  
Author(s):  
Takeshi Nagata ◽  
Dmitri G. Fedorov ◽  
Kazuya Ishimura ◽  
Kazuo Kitaura
Keyword(s):  
Perturbation Theory ◽  
Molecular Orbital ◽  
Second Order ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Energy Gradient ◽  
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
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