This example describes calculations for non-equilibrium solvation . Ususally one starts with a calculation of a reference state (most often the ground state) with equilibrium solvation, using keyword .INERSF . The interface file is then used (without user interference) for a non-equilibrium excited state calculation; keyword .INERSI .
**DALTON INPUT .RUN SIRIUS **INTEGRALS *ONEINT .MAX L 10 **WAVE FUNCTIONS .TITLE 2-RAS(2p2p') : on F+ (1^D) in Glycol Widmark (5432)-ANO Basis set .MCSCF .NSYM 8 *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 .NOSUPSYM .MOSTART | Note, we assume the existence of an fort.21 file NEWORB *CI VECTOR .STARTOLDCI *SOLVENT .CAVITY 2.5133D0 .INERSI | initial state inertial polarization 37.7D0 2.050D0 | static and optic dielectric constants for Glycol .MAX L 10 *END OF INPUT