Electronic excitation energy calculation by the fragment molecular orbital method with three-body effects

2010 ◽  
Vol 133 (4) ◽  
pp. 044113 ◽  
Author(s):  
Mahito Chiba ◽  
Tetsuya Koido
Keyword(s):  
Excitation Energy ◽  
Molecular Orbital ◽  
Electronic Excitation ◽  
Orbital Method ◽  
Energy Calculation ◽  
Electronic Excitation Energy ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital ◽  
Three Body

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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