From owner-chemistry |-at-| ccl.net Sat Jul 2 14:36:00 2016 From: "Igors Mihailovs igors.mihailovs0^^gmail.com" To: CCL Subject: CCL:G: Use of solvent in Gaussian-PCM Model Message-Id: <-52271-160702123715-25637-+yFZoUQ6qGJK4TRybhWzTg_._server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=94eb2c078812e8135e0536a9b6e8 Date: Sat, 2 Jul 2016 19:36:50 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0]*[gmail.com] --94eb2c078812e8135e0536a9b6e8 Content-Type: text/plain; charset=UTF-8 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 : > 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 > Web:http://www.iiserpune.ac.in/~arun/webarun_files/rp.htm > > --94eb2c078812e8135e0536a9b6e8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Rakesh Pant,

Cu= stom solvent can be defined by using additional input section after the spe= cification of molecule geometry.
In the Route section, SCRF keword will = have the following options:
SCRF=3D(PCM, Solvent=3DGeneric,Read)
while after one blank line below atomic coordinates the following should = appear:

eps=3DN.NNN epsinf=3DM.MMM

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


With best wishes,
Igors M= ihailovs (engineer / PhD student)
Institute of Solid State Ph= ysics
University of Latvia


2016-07-02 14:57 GMT+03:00 Rakesh Pant rakes= h.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 no= t listed in Gaussian.

Suppose I want to use any solvent say t= riazole 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
<= div>

--
=
Rakesh Pant

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