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Main input groups
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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
Enter static dielectric constant of solvent for calculation
of the initial state defining inertial polarization .
- .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 ".INERSI
" .
- .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 ".DIELEC
", ".INERSI
", and
".INERSF
" must be specified.
Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997