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

Joaquim Jornet Somoza j.jornet.somoza at gmail.com
Tue Oct 9 12:08:51 BST 2012

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
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 <quim.jornet at gmail.com>
Dynamique Réactionnelle                         tel: 0033 46714 3914
Institut Charles GERHARDT-CNRS 5253
Université Montpellier 2
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20121009/63a0439d/attachment.html>

More information about the Molpro-user mailing list