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PCM: Polarizable Continuum Model (Read 2579 times)
Gerrit-Jan Linker
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PCM: Polarizable Continuum Model
29.06.12 at 07:38:58
 
PCM: Polarisable Continuum Model
 
The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects
 
Two types of PCMs have been popularly used:  
  • dielectric PCM (D-PCM) which deals the continuum as a polarizable dielectrics
  • conductor-like PCM (C-PCM) which deals the continuum as a conductor-like picture similar to COSMO Solvation Model.
     
    The molecular free energy of solvation is computed as the sum of three terms:
     
        Gsol = Ges + Gdr + Gcav
     
           Ges = electrostatic
           Gdr = dispersion-repulsion
           Gcav = cavitation
     
     
     
    Source:
    http://en.wikipedia.org/wiki/Polarizable_continuum_model
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    Gerrit-Jan Linker
    Linker IT Software
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