*SOLVENT

Purpose:

Model solvent effects with the self-consistent reaction field model. Any specification of dielectric constant(s) will activate this model.

.CAVITY

Required, no defaults.
READ (LUINP,*) RSOLAV
Enter radius of spherical cavity in atomic units (bohr).

.DIELECTRIC CONSTANT

READ (LUINP,*) EPSOL
Enter relevant dielectric constant of solvent.

.INERSINITIAL

READ (LUINP,*) EPSOL, EPPN
Enter static and optical dielectric constant of solvent for calculation of the initial state defining inertial polarization. Note that the optical dielectric constant specified here only will be used in case there is a calculation of response properties, for which this is an alternative input to the use of the keywork .INERSFINAL.

.INERSFINAL

READ (LUINP,*) EPSTAT,EPSOL
Enter static and optical dielectric constants of solvent for calculation of the final state with inertial polarization from a previous calculation with ".INERSINITIAL". This can for example be used to optimize an excited electronic state with inertial polarization from a previous ground state calculation. This keyword an also be used to specify the static and optical dielectric constants for non-equilibrium solvation linear, quadratic, or cubic response functions, see also Sec. 15.2.2, but this is usually easier done with ".INERSINITIAL" (requires only one DALTONINSTEAD OF TWO).

.MAX L

REQUIRED, NO DEFAULTS.
READ (LUINP,*) LSOLMX
ENTER MAXIMUM L QUANTUM NUMBER IN MULTIPOLE EXPANSION OF CHARGE DISTRIBUTION IN CAVITY.

.PRINT

READ (LUINP,*) IPRSOL
PRINT LEVEL IN SOLVENT MODULE ROUTINES (DEFAULT = 0).

COMMENTS:

ONE AND ONLY ONE OF ".DIELECTRIC CONSTANT", ".INERSINITIAL", AND ".INERSFINAL" MUST BE SPECIFIED.