I tried the PCM Solver to obtain bulk properties of a few molecules. PCM solvent Water, THF, acetonitrile works OK, but no matter what I tried, solvent = Propylene Carbonate will never work. I tried “Propylene Carbonate”, ‘Propylene Carbonate’, and so on, but to no avail. Can anyone give me a clue on what is the proper way to use Propylene Carbonate solvent?
Yes, that solvent is in the list so Solvent = "Propylene Carbonate" (note the quotes, so it’s sure the parser doesn’t chop the string on the whitespace) or Solvent = C4H6O3 ought to work.
In general, you can define a custom solvent with:
MEDIUM
{
SOLVERTYPE = IEFPCM
SOLVENT = EXPLICIT
PROBERADIUS = 1.5
GREEN<INSIDE>
{
TYPE=VACUUM
}
GREEN<OUTSIDE>
{
TYPE = UniformDielectric
eps = // value of static permittivity
epsdyn = //value of dynamic permittivity
}
}