From owner-chemistry@ccl.net Mon Nov 28 16:25:01 2011 From: "P.D.Jarowski-#-surrey.ac.uk" To: CCL Subject: CCL:G: How To Specify DMF Solvent In Gaussian Input Message-Id: <-45941-111128161144-14341-7O3wSFnkpEl1TK1t9Bau2A ~~ server.ccl.net> X-Original-From: Content-Language: en Content-Type: multipart/alternative; boundary="_000_CAF9A9842D35pj0013surreyacuk_" Date: Mon, 28 Nov 2011 21:11:32 +0000 MIME-Version: 1.0 Sent to CCL by: [P.D.Jarowski_._surrey.ac.uk] --_000_CAF9A9842D35pj0013surreyacuk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 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" 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 kno= w how to specify DMF solvent in Gaussian input? Kindly help me. Thanks in advance With Regards VELMURUGAN G -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_CAF9A9842D35pj0013surreyacuk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Re: CCL:G: How To Specify DMF Solvent In Gaussian Input 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|ccl.net> wr= ote:



Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com] Dear CClers
        I need to run a PCM calcula= tion with dimethylformamide DMF) as the solvent. I was trying to specify DM= F 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 Gau= ssian input? Kindly help me.

Thanks in advance

With Regards
VELMURUGAN G



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