Abstract
We present a formulation of the nonequilibrium solvation problem for the polarizable continuum model (PCM) computational scheme. The solvent is represented by a linear and homogeneous dielectric, characterized by a partition of the medium polarization vector P into a slow and a fast component: P = P8 + Pf. The formalism is expressed in terms of the “direct-BEM” PCM procedure, exploiting the stationarity condition of the free-energy functional of the solute–solvent system in a boundary element method (BEM) computational approach. It parallels a preceding version [Aguilar et al., J. Chem. Phys. 98, 7375 (1993)] based on an iterative PCM procedure. The present version is more convenient for the use of the coupled perturbed Hartree–Fock formalism. The application to the evaluation of the frequency-dependent molecular polarizability is presented as an example. © 1995 John Wiley & Sons, Inc.
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