Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method

2016 ◽  
Vol 120 (49) ◽  
pp. 9794-9804 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov
Keyword(s):  
Molecular Orbital ◽  
Geometry Optimization ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Molecular Systems ◽  
Fragment Molecular Orbital

Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method

2019 ◽  
Vol 21 (25) ◽  
pp. 13641-13652 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov
Keyword(s):  
Molecular Orbital ◽  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Orbital Method ◽  
Infrared And Raman Spectra ◽  
Molecular Orbital Method ◽  
Molecular Systems ◽  
Fragment Molecular Orbital ◽  
Ir And Raman

Calculation of IR and Raman spectra in solution for large molecular systems made possible with analytic FMO/PCM Hessians.

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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