Subject: Orbital switching

From: "R.B.Sunoj" <[email-masked]>
Date: Tue, 3 Oct 2000 11:52:43 +0530 (IST)

Dear Netters:

I am using G94 for performing certain triplet geometry optimizations using
B3LYP/6-31G* method. I have tried orbital switching by 'guess=alter'
keyword. But always the optimized geometry land up at the previously found
minima (ie, before switching the orbitals).

Interestingly the out put writes the following,

'Pairs of beta orbitals switched'

Again, the MO coefficients tells that the switching is *NOT* done!.

(I have a C1 symmetric triplet system).

Any suggestions will be appreciated.

with regards,
Sunoj