Maurizio Cossi

TL;DR: In this paper, a new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented, which allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered.

TL;DR: The conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo.

TL;DR: In this article, an efficient version of the polarizable continuum solvation model was implemented in the GAUSSIAN94 package, which exploits a new definition of surface elements area, and a direct formulation of the electrostatic self-consistent problem.

TL;DR: In this article, a set of rules for determining the atomic radii of spheres used to build the molecular cavities in continuum solvation models are presented, and the procedure is applied to compute the hydration free energy for molecules containing H, C, N, O, F, P, S, Cl, Br, and I at a computational level (Hartree-Fock with a medium size basis set).

TL;DR: The polarizable continuum model (PCM) as discussed by the authors was used for the calculation of molecular energies, structures, and properties in liquid solution, in order to extend its range of applications and to improve its accuracy.