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