CCL:G: Problem with Gaussian opt(EF,TS)
- From: "Shina Kamerlin" <skamerli---usc.edu>
- Subject: CCL:G: Problem with Gaussian opt(EF,TS)
- Date: Mon, 22 Oct 2007 15:27:04 -0400
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