Subject: GAMESS: Problem calculating vanadium complexes

From: "Iman Boukhobza" <[email-masked]>
Date: Mon, 21 Apr 2003 09:14:17 +0400

Dear CCL'S

I am currently working on a project that deals with evaluating the
formation energy of vanadium complexes. (Comparative study)

- I have GAMESS to use
- I have atomic coordinates for my complexes
- I believe I have converted my atomic coordinates to a z-matrix(Using
  Winmopac or/and vega)

Problems start when I want to use this matrix in GAMESS to find the needed
energy. I keep getting the error messages either about the point group, or
the coordinates of atoms.

I have 3 main concerns:

1- the bond length I got from the conversion are relatively small
2- the symmetry group. Is there any program that helps to find the
   symmetry group
3- the parameters specified in the input file, ie: the basis set,
   RHF,...Should I change or replace some of them to run the input file

Any help or suggestion would be very much appreciated

Thanks in advance

Iman Boukhobza
Chemistry assistant professor
Zayed University
Dubai/UAE