next up previous contents index
Next: *STEP CONTROL Up: Main input groups Previous: *PRINT LEVELS

 

*SOLVENT INPUT  

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