[molpro-user] Active space orbitals

Jayashree yfpjaya at gmail.com
Sun Nov 23 22:30:07 GMT 2008


I believe MOLPRO uses natural orbitals by default when we specify the active
space in a CASSCF calculation. Also, when we try to 'rotate' orbitals, it
does so on natural orbitals. I would like to know if it is possible to
choose the active space in terms of 'molecular orbitals' just like in
Gaussian. Is there an option for this?

-- 
Jayashree
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