CCL:G: Use of solvent in Gaussian-PCM Model

Dear Igor and Rakesh,

just a short comment:
1) The results of COSMO or C-PCM are not less accirate as IEFPCM. In a recent paper we demonstrated that both models are essentially indistinguishable, at least if used with correct scaling factor F(eps)=(eps-1)/(eps+.5), which unfortunately is not the default in G09. See:
A comprehensive comparison of the IEFPCM and SS (V) PE continuum solvation methods with the COSMO approach
A Klamt, C Moya, J Palomar
Journal of chemical theory and computation 11 (9), 4220-4225

2) Don't expect that the solvent proproperties of such a strongly hydrogen bonding solvent as triazole will be correctly described by a simple dielectric continuum model. If you want higher accuracy you should try COSMO-RS.

Best regards

Andreas


Am 02.07.2016 um 18:36 schrieb Igors Mihailovs igors.mihailovs0^^gmail.com:
Dear Rakesh Pant,

Custom solvent can be defined by using additional input section after the specification of molecule geometry.
In the Route section, SCRF keword will have the following options:
SCRF=(PCM, Solvent=Generic,Read)
while after one blank line below atomic coordinates the following should appear:

eps=N.NNN epsinf=M.MMM

where epsinf is the optical permittivity (refraction index squared). Note that if you are defining non-equilibrium solvation, corresponding lines should appear after "eps" lines.
More clear synonym for PCM is IEFPCM which is actually called by keyword "PCM" in Gaussian 09. In our lab, we usually get rather qualitative results with CPCM, which has lower computational cost because of simple model.


With best wishes,
Igors Mihailovs (engineer / PhD student)
Institute of Solid State Physics
University of Latvia


2016-07-02 14:57 GMT+03:00 Rakesh Pant rakesh.pant() students.iiserpune.ac.in <owner-chemistry(_)ccl.net>:
Dear all,

I want to use PCM model in Gaussian, and want to know how to use solvents not listed in Gaussian.

Suppose I want to use any solvent say triazole or any other molecule can it done with its dielectric constant ? If yes, then how can we use any random solvent in PCM model.


Thanks
Rakesh

--
Rakesh Pant
Research Fellow
IISER Pune, India




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