From owner-chemistry@ccl.net Tue Oct 23 01:53:00 2007 From: "akef afaneh akef_afnh[]yahoo.com" To: CCL Subject: CCL:G: Problem with Gaussian opt(EF,TS) Message-Id: <-35453-071023014219-27356-I+IpyBfPZJZgo7cmBTvyQA_+_server.ccl.net> X-Original-From: akef afaneh Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-22223053-1193118127=:34322" Date: Mon, 22 Oct 2007 22:42:07 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: akef afaneh [akef_afnh-#-yahoo.com] --0-22223053-1193118127=:34322 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, I think you should use # B3LYP/6-31+G* opt=(ef,ts,calcall). "Shina Kamerlin skamerli:_:usc.edu" 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__________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-22223053-1193118127=:34322 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit 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 Kamerlin


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