The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

2001 ◽  
Vol 115 (1) ◽  
pp. 62-72 ◽  
Author(s):  
Thom Vreven ◽  
Benedetta Mennucci ◽  
Clarissa O. da Silva ◽  
Keiji Morokuma ◽  
Jacopo Tomasi
Keyword(s):  
Molecular Orbital ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Polarizable Continuum

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.

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