B. Mennucci et al., Multireference perturbation configuration interaction methods for solvatedsystems described within the polarizable continuum model, J CHEM PHYS, 111(16), 1999, pp. 7197-7208
We present a method to include solvent effects described within the polariz
able 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 nonlinea
r character induced by such operators leads to an iterative procedure in wh
ich solute and solvent can mutually equilibrate. Applications to the electr
onic excitation spectrum of formamide are considered. In these cases, effec
ts due to an incomplete electrostatic response of the solvent (nonequilibri
um model) as well as repulsion interactions between solute and solvent have
been included in the quantum mechanical description. (C) 1999 American Ins
titute of Physics. [S0021-9606(99)30540-7].