Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

2012 ◽  
Vol 136 (20) ◽  
pp. 204112 ◽  
Author(s):  
Takeshi Nagata ◽  
Dmitri G. Fedorov ◽  
Hui Li ◽  
Kazuo Kitaura
Keyword(s):  
Perturbation Theory ◽  
Molecular Orbital ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Second Order ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Moller Plesset ◽  
Polarizable Continuum ◽  
Plesset Perturbation Theory

The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

2016 ◽  
Vol 18 (32) ◽  
pp. 22047-22061 ◽  
Author(s):  
Yoshio Nishimoto ◽  
Dmitri G. Fedorov
Keyword(s):  
Molecular Structure ◽  
Molecular Orbital ◽  
Continuum Model ◽  
Density Functional ◽  
Tight Binding ◽  
Polarizable Continuum Model ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Polarizable Continuum ◽  
Structure Of Proteins

The electronic gap in proteins is analyzed in detail, and it is shown that FMO-DFTB/PCM is efficient and accurate in describing the molecular structure of proteins in solution.

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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