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Hello,
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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