Subject: Gaussian run help!

From: [email-masked] (Jaime Combariza)
Date: Fri, 13 May 94 12:40:03 CDT

Hi all!

I am trying to run gaussian92 on a system consisting of 7 Na atoms
plus four `dummy' centers (not on the atoms). This is an open shell
system (multiplicity=2). When I run this using rohf I get the scf
to converge. However, the uhf DOES NOT converge at all. I have tried just
about every way to improve (force) convergence with no luck.

1 - read rohf guess for the UHF run ------> X
2 - read cation guess (singlet uhf) ------> X
3 - read anion guess (singlet uhf)  ------> X
4 - read highly positive cation guess +5 -> X
5 - used vshift, qc and others -----------> X

If I use iop(5/32=1) the run converges on the energy to ~ 3x10**-5 but
the RMSDP and MAXDP converge to less than 10**-2. HOW reliable
is this energy?

I am trying to do CI and G92 uses the uhf wavefunctions to do this.

Any help, hints will be greatly appreciated.

Jaime E. Combariza