[molpro-user] How to avoid orbital mixing when changing symmetry

Seth Olsen seth.olsen at uq.edu.au
Tue Oct 9 19:36:04 BST 2012

Try to use "diab" to maximize the overlap of the output orbitals onto the reference set.

Seth Olsen, Ph.D.
ARC Australian Research Fellow
School of Mathematics & Physics
The University of Queensland
Brisbane, QLD 4072
+61 7 3365 2816

On 09/10/2012, at 22:12, "Joaquim Jornet Somoza" <j.jornet.somoza at gmail.com<mailto:j.jornet.somoza at gmail.com>> wrote:

Dear all,

I would like to compute a energy surface for a molecule CASSCF level
I started for the most symmetric geometry that belong into C2v group. I computed a small CASSCF(2,2) to get the proper orbitals and then moved to CASSCF(2,9).
But when I change the geometry along the reaction coordinate the symmetry changes to C2 and the orbitals mix.

I've found that it is possible using: dont,orbital --> which disable the orbital optimization, but it still mixes the orbitals.

Someone has a solution?
Thank you in advance.

Joaquim Jornet Somoza
Postdoctoral Researcher                          email: j.jornet.somoza at gmail.com<mailto:quim.jornet at gmail.com>
Dynamique Réactionnelle                         tel: 0033 46714 3914
Institut Charles GERHARDT-CNRS 5253
Université Montpellier 2
Molpro-user mailing list
Molpro-user at molpro.net<mailto:Molpro-user at molpro.net>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20121009/547e9eee/attachment.html>

More information about the Molpro-user mailing list