Help with PCM: How to specify solvent Propylene Carbonate

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?

I’m running this on PSI4 1.4 release version.

The docs:

https://pcmsolver.readthedocs.io/en/stable/users/input.html#input-parameters

say: Propylene Carbonate or C4H6O3 – perhaps try the latter.

Hi sbembenek, I tried that too, but still get the error Solvent PROPYLENE CARBONATE NOT Found!

I might have to use Solvent=Explicit instead.

Can you post your input file?

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
  }
}

and it’s not case-sensitive.