From owner-chemistry@ccl.net Tue Nov 29 01:04:01 2011 From: "Vel Murugan murugan4chemistry]~[gmail.com" To: CCL Subject: CCL:G: How To Specify DMF Solvent In Gaussian Input Message-Id: <-45945-111129010259-21605-1XBgQ1P4ALSzCYXs1TVovg!^!server.ccl.net> X-Original-From: Vel Murugan Content-Type: multipart/alternative; boundary=001485f860d6b1270704b2d95e18 Date: Tue, 29 Nov 2011 11:32:32 +0530 MIME-Version: 1.0 Sent to CCL by: Vel Murugan [murugan4chemistry[*]gmail.com] --001485f860d6b1270704b2d95e18 Content-Type: text/plain; charset=ISO-8859-1 Dear Jorge, Thank you for the response. On Tue, Nov 29, 2011 at 5:52 AM, Jorge Gancheff jorge~~fq.edu.uy < owner-chemistry,ccl.net> wrote: > Hi, > > to use N,N-DMF as solvent in PCM calculation in Gaussian, you have to use a > non standard input. For this solvent, the appropriate parameters are > (include them at the end of your input file): > > eps=36.71 > rsolv=2.647 > density=0.00778 > epsinf=1.75 > > I hope this help you. > > Yours, > > Jorge > > > -- *VELMURUGAN G* --001485f860d6b1270704b2d95e18 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Jorge,
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Thank you for the response= .

On Tue, Nov 29, 2011 at 5:52 AM, Jorge = Gancheff jorge~~fq.edu.uy <owner-chemistry,ccl.net> wrote:
Hi,

to use N,N-DMF as solvent in PCM calculation in Gaussian, you have to use a=
non standard input. For this solvent, the appropriate parameters are
(include them at the end of your input file):

eps=3D36.71
rsolv=3D2.647
density=3D0.00778
epsinf=3D1.75

I hope this help you.

Yours,

Jorge





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VELMURUGAN G

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