We present a method to include solvent effects described within the polarizable continuum model into the CIPSI multireference perturbation algorithm. In the methodology we have formulated and implemented, solvent interactions are explicitly included in the configuration interaction scheme and in the following perturbative corrections, through proper operators. The nonlinear character induced by such operators leads to an iterative procedure in which solute and solvent can mutually equilibrate. Applications to the electronic excitation spectrum of formamide are considered. In these cases, effects due to an incomplete electrostatic response of the solvent nonequilibrium model as well as repulsion interactions between solute and solvent have been included in the quantum mechanical description.
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model
CAPPELLI, Chiara
1999
Abstract
We present a method to include solvent effects described within the polarizable continuum model into the CIPSI multireference perturbation algorithm. In the methodology we have formulated and implemented, solvent interactions are explicitly included in the configuration interaction scheme and in the following perturbative corrections, through proper operators. The nonlinear character induced by such operators leads to an iterative procedure in which solute and solvent can mutually equilibrate. Applications to the electronic excitation spectrum of formamide are considered. In these cases, effects due to an incomplete electrostatic response of the solvent nonequilibrium model as well as repulsion interactions between solute and solvent have been included in the quantum mechanical description.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
