Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations
نویسندگان
چکیده
منابع مشابه
Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations.
A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential (EFP) discrete solvent model, and the polarizable continuum model is described. The EFP induced dipoles and polarizable continuum model (PCM) induced surface charges are determined in a self-consistent fashion. The gradients of these two energies with respect to molecular coordinate changes are d...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2007
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2711199