This example describes calculations for non-equilibrium solvation. Usually one starts with a calculation of a reference state (most often the ground state) with equilibrium solvation, using keyword .INERSFINAL. The interface file is then used (without user interference) for a non-equilibrium excited state calculation; keyword .INERSINITIAL.
**DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS *ONEINT .SOLVENT 10 **WAVE FUNCTIONS .TITLE 2-RAS(2p2p') : on F+ (1^D) in Glycol Widmark (5432)-ANO Basis set .MCSCF *CONFIGURATION INPUT .SPIN MULTIPLICITY 1 .SYMMETRY 1 .INACTIVE ORBITALS 1 0 0 0 0 0 0 0 .ELECTRONS 6 .RAS1 SPACE 0 0 0 0 0 0 0 0 .RAS2 SPACE 1 2 2 0 2 0 0 0 .RAS3 SPACE 8 4 4 3 4 3 3 1 .RAS1 ELECTRONS 0 0 .RAS3 ELECTRONS 0 2 *OPTIMIZATION .NEO ALWAYS .OPTIMAL ORBITAL TRIAL VECTORS .MAX CI 30 *ORBITAL INPUT .MOSTART | Note, we assume the existence of an SIRIUS.RST file NEWORB *CI VECTOR .STARTOLDCI | Note, we assume the existence of an SIRIUS.RST file *SOLVENT .CAVITY 2.5133D0 .INERSINITIAL | initial state inertial polarization 37.7D0 2.050D0 | static and optic dielectric constants for Glycol .MAX L 10 **END OF DALTON INPUT