actually, for standard PCM geometry optimization runs, you need to specify just two parameters:
RSOLV = the solvent radius, in Angstroms
EPS = the dielectric constant
This information can be easily found in the literature.
EPSINF is at present used only by TDHF+PCM and TDDFT+PCM frequency dependent NLO properties jobs, so it is not used for geometry optimization.
Values for TCE, VMOL, STEN, DSTEN, CMF need to be given only for the case ICAV=1.
On Fri Jun 18 '10 5:43pm, Ahmad Mashhadi wrote
>Iím going to optimize a molecule structure in 30 different solvents. Itís very important to achieve the most different structure. Please help to know how I can find the 8 numerical values to specify my solvent:
>RSOLV = the solvent radius, in units Angstrom
>EPS = the dielectric constant
>EPSINF = the dielectric constant at infinite frequency.
>TCE = the thermal expansion coefficient, in units 1/K
>VMOL = the molar volume, in units ml/mole
>STEN = the surface tension, in units dyne/cm
>DSTEN = the thermal coefficient of log(STEN)
>CMF = the cavity microscopic coefficient
>And here is list of my solvent name:
[ This message was edited on Mon Jun 21 '10 at 2:37pm by the author ]