Journal of Chemical Physics, Vol.111, No.12, 5295-5302, 1999
A direct procedure for the evaluation of solvent effects in MC-SCF calculations
We extended the polarizable continuum solvation model to multi-configurational complete active space as implemented in the Gaussian program. The present formulation allows energy and gradient computations in a unified approach for closed and open shell systems: in this work we present the formal derivation and check the results with energy calculations and geometry optimizations in solution, for ground and excited electronic states.