Posted by Ignacio on May 05, 2008 at 12:22:11:
When doing a RASSCF calculation with state-average, and including a solvent reaction field (with PCM), I know I can specify the root with which the reaction field should be calculated (with RFRoot), but is the non-equilibrium (fast) component then included with the other roots? Or must I do two separate calculations, one with equilibrium and the other with non-equilibrium PCM?