Polarizable continuum model (PCM) is implemented with dielectric screening parameterized by the scalar dielectric constant that is imposed consistently in both the self-consistent reaction field (SCRF) iterations and the electronic structure Hamiltonian. Such polarization consistent framework is shown to play a significant role in addressing solvated molecules. First, we demonstrate trends of energy gap and polarizability for polar and non-polar molecules, where screened dielectric calculations are shown as required to achieve orbital energies that are affected by the dielectric constant and remain consistent with the ionization potential and electron affinity. Secondly, to achieve chemical predictability of solvation energies, we report PCM calculations based on screened range separated hybrid functional.

Consistent dielectric screening in polarizable continuum model calculations

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