[molpro-user] MCSCF active space selection from localized orbitals
m.verdicchio at gmail.com
Wed Feb 8 16:14:17 GMT 2012
Dear molpro users,
i'm quite new to mcscf calculations with molpro and i need your help.
I'm trying to do an casscf calculation on an ethyl peroxy radical but i'm
quite confused on the selection of the active space.
I will explain better my problem:
I'm trying to select the active space of my calculation choosing between
most 'chemical relevant' orbitals and to do this i made an orbital
localization of the rhf orbitals.
My problem is that the localization changes the orbitals energies and as a
consequence their order...so my question is: how can i be sure that the
orbitals i put in the multi active space are the onces i choose from the
Thank you very much for all the informations you can give me...any advice
will be very well-appreciated!!!
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