| Hi All, I was wondering
is anyone had a reference for the physical quantities required by gamess to run
a PCM calculation in acetonitrile. I've copied the relevant section from the
gamess manual below. Thanks for your
help Ed Holland --- the next 8 values
define the solvent, if SOLVNT=INPUT:
RSOLV = the solvent radius, in units Angstrom
EPS = the dielectric constant
EPSINF = the dielectric constant at infinite frequency.
This value must be given only for RUNTYP=TDHF,
if the external field frequency is in the optical
range and the solvent is polar; in this case the
solvent response is described by the electronic
part of its polarization. Hence the value of the
dielectric constant to be used is that evaluated
at infinite frequency, not the static one (EPS).
This value also must be given for TD-DFT/PCM,
when NONEQ is selected in $TDDFT.
For nonpolar solvents, the difference between
the two is almost negligible.
TCE = the thermal expansion coefficient, in units 1/K
VMOL = the molar volume, in units ml/mol
STEN = the surface tension, in units dyne/cm
DSTEN = the thermal coefficient of log(STEN)
CMF = the cavity microscopic coefficient
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