[molpro-user] Start CASSCF with matrop orbitals from higher symmetry?

Seth Olsen seth.olsen at uq.edu.au
Fri Nov 30 22:23:42 GMT 2012

Hi Molproers,

I am trying to get a SA-CASSCF to start using matrop-read orbitals from a calculation with the same geometry using a higher symmetry (specifically, I am trying to use c2v orbitals as input to a calculation at the same geometry but with  the symmetry asserted as c2 instead of c2v).  The matrop module quits with an "end of file" error, presumably because it doesn't know that it is reading c2v orbitals (it thinks the symmetry is c2).  Is there something I can tell matrop to make it realize that it is reading c2v orbitals instead of c2?  

Many Thanks,

Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland

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