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

[Joaquim Jornet Somoza]

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 <quim.jornet at gmail.com>
Dynamique Réactionnelle                         tel: 0033 46714 3914
Institut Charles GERHARDT-CNRS 5253
Université Montpellier 2
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