From owner-chemistry*- at -*ccl.net Mon Nov 28 21:50:03 2011 From: "Mark Zottola mzottola~~gmail.com" To: CCL Subject: CCL:G: How To Specify DMF Solvent In Gaussian Input Message-Id: <-45944-111128174508-2128-3+lmdPsRxMn3gmRN1H1Zeg * server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=bcaec520f47391d7cf04b2d340d7 Date: Mon, 28 Nov 2011 17:44:57 -0500 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola---gmail.com] --bcaec520f47391d7cf04b2d340d7 Content-Type: text/plain; charset=ISO-8859-1 At the risk of being puckish, rtfm. DMF is listed in the Gaussian manual. The following link contains the information you need: http://www.gaussian.com/g_tech/g_ur/k_scrf.htm Mark On Mon, Nov 28, 2011 at 4:11 PM, P.D.Jarowski-#-surrey.ac.uk < owner-chemistry,ccl.net> wrote: > Hi, > > This answer may be annoying, but you could try acetonitrile > (SCRF=(PCM,CH3CN)). I have found that it is a good substitute for DMF. > Else, you will need to collect the solvent parameters for DMF from another > program or from the literature. > > Best of Luck > > Peter > > On 11/28/11 6:49 PM, "Vel Murugan G murugan4chemistry^^gmail.com" > wrote: > > > > Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com] > Dear CClers > I need to run a PCM calculation with dimethylformamide DMF) as the > solvent. I was trying to specify DMF using the PCM model in Gaussian which > is not mentioned in the calculation part of the Gauss View. Does anyone > know how to specify DMF solvent in Gaussian input? Kindly help me. > > Thanks in advance > > With Regards > VELMURUGAN G > > > --bcaec520f47391d7cf04b2d340d7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
At the risk of being puckish, rtfm.
=A0
DMF is lis= ted in the Gaussian manual.=A0 The following link contains the information = you need:
=A0
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
=A0
Mark
On Mon, Nov 28,= 2011 at 4:11 PM, P.D.Jarowski-#-surrey.ac.= uk <own= er-chemistry,ccl.net> wrote:
Hi,

This answer may be annoying, but you could try acetonitrile (SCRF=3D(PCM,CH= 3CN)). I have found that it is a good substitute for DMF. Else, you will ne= ed to collect the solvent parameters for DMF from another program or from t= he literature.

Best of Luck

Peter

On 11/28/11 6:49 PM, "Vel Murugan G murugan4chemistry^^gmail.com" <owner-chemistry_._<= a href=3D"http://ccl.net" target=3D"_blank">ccl.net> wrote:



Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com]
Dear CClers
=A0 =A0 =A0 =A0I need to run a PCM calculation with dimethylformamide DMF)= as the solvent. I was trying to specify DMF using the PCM model in Gaussia= n which is not mentioned in the calculation part of the Gauss View. Does an= yone know how to specify DMF solvent in Gaussian input? Kindly help me.

Thanks in advance

With Regards
VELMURUGAN G



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