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<div>Try to use "diab" to maximize the overlap of the output orbitals onto the reference set.<br>
<br>
Seth Olsen, Ph.D.
<div>ARC Australian Research Fellow</div>
<div>School of Mathematics & Physics</div>
<div>The University of Queensland</div>
<div>Brisbane, QLD 4072</div>
<div>Australia</div>
<div>+61 7 3365 2816</div>
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<div><br>
On 09/10/2012, at 22:12, "Joaquim Jornet Somoza" <<a href="mailto:j.jornet.somoza@gmail.com">j.jornet.somoza@gmail.com</a>> wrote:<br>
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<div>Dear all,<br>
<br>
I would like to compute a energy surface for a molecule CASSCF level<br>
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).<br>
But when I change the geometry along the reaction coordinate the symmetry changes to C2 and the orbitals mix.<br>
<br>
I've found that it is possible using: dont,orbital --> which disable the orbital optimization, but it still mixes the orbitals.<br>
<br>
Someone has a solution?<br>
Thank you in advance.<br clear="all">
<br>
-- <br>
Joaquim Jornet Somoza<br>
Postdoctoral Researcher email: <a href="mailto:quim.jornet@gmail.com" target="_blank">
j.jornet.somoza@gmail.com</a><br>
Dynamique Réactionnelle tel: 0033 46714 3914 <br>
Institut Charles GERHARDT-<span>CNRS</span> 5253 <br>
Université Montpellier 2<br>
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