We present here a new version of the polarizable continuum model (PCM) for the ab-initio description of solvent effects on molecular solutes. This new version gives the free energy of the system and the wave function of the solute in terms of an approximated formulation that can be selected within a series of approximations exhibiting a rapid convergence. We present an application of the method to some tautomeric equilibria: the error with respect to the accurate value is less than 0.1 kcal mol(-1) if the approximation corresponds to the fourth term in the series, and less than 0.25 kcal mol(-1) when the approximation correspond to the second term in the series. Thanks to this new version of PCR;I geometry optimizations become faster and the amount of intermediate data to be stored during the calculations is reduced. (C) 1998 Elsevier Science B.V. All rights reserved.
Solvation energy with the ab-initio PCM-QINT method: tautomeric equilibria RID E-4986-2010
POMELLI, CHRISTIAN SILVIO;
1998-01-01
Abstract
We present here a new version of the polarizable continuum model (PCM) for the ab-initio description of solvent effects on molecular solutes. This new version gives the free energy of the system and the wave function of the solute in terms of an approximated formulation that can be selected within a series of approximations exhibiting a rapid convergence. We present an application of the method to some tautomeric equilibria: the error with respect to the accurate value is less than 0.1 kcal mol(-1) if the approximation corresponds to the fourth term in the series, and less than 0.25 kcal mol(-1) when the approximation correspond to the second term in the series. Thanks to this new version of PCR;I geometry optimizations become faster and the amount of intermediate data to be stored during the calculations is reduced. (C) 1998 Elsevier Science B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
