A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach.


Dielectric continuum models are popular for modeling solvent effects in quantum chemical calculations. The polarizable continuum model (PCM) was originally published exploiting the exact dielectric boundary condition. This is nowadays called DPCM. The conductor-like screening model (COSMO) introduced a simplified and slightly empirical scaled conductor… (More)
DOI: 10.1021/acs.jctc.5b00601


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