Re: CCL:G: How To Specify DMF Solvent In Gaussian Input

On Tue, Nov 29, 2011 at 2:= 41 AM, P.D.Jarowski-#-surrey.ac.uk <owner-chemistr= y^-^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

-=3D This is automatically added to each message by the mailing scrip= t =3D-http://www.ccl.= net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtm= lhttp://www.ccl.net/spammers.txt--_000_CAF9A9842D35pj0013surreyacuk_
Content-Type: text/html; charset"iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<HTML>
<HEAD>
<TITLE>Re: CCL:G: How To Specify DMF Solvent In Gaussian Input</TI= TLE>
</HEAD>
<BODY>
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" <<a h= ref=3D"owner-chemistry_._= ccl.net">owner-chemistry_._ccl.net</a>> wrote: 
 
<BLOCKQUOTE> 
 
Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com] 
Dear CClers 
       &= nbsp;I need to run a PCM calculation with dimethylformamide DMF) as the sol= vent. 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 h= ow 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-= <BR<BR<BR 
 
E-mail to subscribers: <a href=3D"CHEMISTRY_._ccl.net">CHEMISTRY_._ccl.net</a> or use: 
      <a href=3D&q= uot;http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message</a> 
 
E-mail to administrators: <a href=3D"CHEMISTRY-REQUEST_._ccl.net">CHEMISTRY-REQUEST_.= _ccl.net</a> or use&= lt;BR>
      <a href=3D&q= uot;http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message</a> 
 
Subscribe/Unsubscribe: 
      <a href=3D&q= uot;http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.cc= l.net/chemistry/sub_unsub.shtml</a> 
 
Before posting, check wait time at: <a href=3D"http://www.ccl.net">http://www.ccl.net</a><BR&g= t;
 
Job: <a href=3D"http://www.ccl.net/jobs">http://www.ccl.net/jobs</a> 
Conferences: <a href=3D"http://server.ccl.net/chemist= ry/announcements/conferences/">http://server.ccl.= net/chemistry/announcements/conferences/</a> 
 
Search Messages: <a href=3D"http://www.ccl.net/chemistry/sear= chccl/index.shtml">http://www.ccl.net/chemistry/searchccl= /index.shtml</a> 
<BR 
      <a href=3D&q= uot;http://ww= w.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt</a><BR&= gt;
 
RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instr= uctions/">http://www.ccl.net/chemistry/aboutccl/instruct= ions/</a> 
 
 
 
</BLOCKQUOTE>
</BODY>
</HTML>