MCSCF geometry optimization

Shai Ronen sronen at
Tue Sep 23 10:09:39 BST 2003


I've a molecule with an odd number of electrons and I'd like to optimise the geometry using  MCSCF gradients. My
MCSCF includes CORE statement (frozen core electrons/orbitals), and the CORE orbitals are taken from the previous RHF calculation. However it seems MOLPRO
requires that for gradient calculations, the CORE oribtals  be taken from closed-shell SCF calculation. It complains about RHF orbitals. 
Is there a solution that will allow me to carry out the optimisation?

Thanks a lot,
Shai Ronen 
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