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Non-equilibrium solvation

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



Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997