CCL:G: How To Specify DMF Solvent In Gaussian Input
- From: <P.D.Jarowski-#-surrey.ac.uk>
- Subject: CCL:G: How To Specify DMF Solvent In Gaussian Input
- Date: Mon, 28 Nov 2011 21:11:32 +0000
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"
<owner-chemistry|a|ccl.net> 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
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STYLE='font-size:11pt'>Hi,<BR>
<BR>
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.<BR>
<BR>
Best of Luck<BR>
<BR>
Peter<BR>
<BR>
On 11/28/11 6:49 PM, "Vel Murugan G
murugan4chemistry^^gmail.com" <<a
href="owner-chemistry|a|ccl.net">owner-chemistry|a|ccl.net</a>>
wrote:<BR>
<BR>
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Verdana, Helvetica, Arial"><SPAN STYLE='font-size:11pt'><BR>
<BR>
Sent to CCL by: "Vel Murugan G"
[murugan4chemistry,+,gmail.com]<BR>
Dear CClers<BR>
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.<BR>
<BR>
Thanks in advance<BR>
<BR>
With Regards<BR>
VELMURUGAN G<BR>
<BR>
<BR>
<BR>
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