From owner-chemistry@ccl.net Tue Oct 23 05:40:02 2007
From: "Sten Nilsson Lill stenil * chem.gu.se" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Problem with Gaussian opt(EF,TS)
Message-Id: <-35456-071023044215-15602-pUo12+yGB+SLoLlbQ9rXFA*server.ccl.net>
X-Original-From: "Sten Nilsson Lill" <stenil*_*chem.gu.se>
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Date: Tue, 23 Oct 2007 09:41:46 +0200 (CEST)
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Sent to CCL by: "Sten Nilsson Lill" [stenil*_*chem.gu.se]
Dear Shina,

I think your problem is due to the size of your molecule. The EF-algorithm
has a dimensioning limit of 50 active variables, i.e. degrees of freedom.
A system of 39 atoms has 3*39-6=111 degrees of freedom (as reported in
your error message) which thus are too many for the current version of EF.

Hope this helps,

Sten Nilsson Lill




> Hi, I think you should use # B3LYP/6-31+G* opt=(ef,ts,calcall).
>
> "Shina Kamerlin skamerli:_:usc.edu" <owner-chemistry===ccl.net> wrote:
> Sent to CCL by: "Shina Kamerlin" [skamerli],[usc.edu]
>
> Hello all,
>
> I am having problems using Gaussian's opt(EF,TS), in that I get the
> following error message:
>
> ************************************************
> ** ERROR IN INITEF. NUMBER OF VARIABLES (111) **
> ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
> ************************************************
>
> I have gotten variations of this before for other structures where then I
> got NUMBER OF VARIABLES (0) instead of 111. This is a problem I have only
> had with G03 (which my new research group uses), never with G98, and it
> occurs mainly with larger structures, in this case 40 atoms. I'm using
> B3LYP/6-31+G*. I did a More O'Ferrall-Jencks plot in solution, so I am
> fairly sure that this structure is almost at the transition state. Someone
> posted this previously and it was suggested that they use ZMAT rather than
> Cartesian coordinates. I have tried both and get the same error message. I
> have tried other alternatives, like for instance using just TS or trying
> GDIIS, but its a difficult structure and I am fairly sure the only way to
> get this TS is using EF. Has anyone had this problem before, and does
> anyone know what is going on? I have never had this problem using EF
> before.
>
> Thanks,
>
> Shina Lynn
> Kamerlinhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________________________________________________
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Ph. D. Sten Nilsson Lill
Dep. of Chemistry
Göteborg University
Kemigården 4
S-412 96 Göteborg, Sweden
Phone: +46-31-772 2901
Fax: +46-31-772 3840
E-mail: stenil-.-chem.gu.se
Alternative e-mail: slill1-.-lsu.edu