Alter orbitals in RASSCF

Posted by Pablo Wessig on December 30, 2001 at 11:00:29:

I have a beginner's problem with MOLCAS. Is it possible to exchange orbitals of the scf wavefunction before starting rasscf in order to set up the correct active space? At present, I do it by stopping after the scf run, editing the ScfOrb file and then starting the rasscf calculation.But this is not a very neat solution!
Thank for any help.
- pablo

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• Re: Alter orbitals in RASSCF Roland Lindh 16:02:47 12/30/01 (0) 213.66.76.180

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: I have a beginner's problem with MOLCAS. Is it possible to exchange orbitals of the scf wavefunction before starting rasscf in order to set up the correct active space? At present, I do it by stopping after the scf run, editing the ScfOrb file and then starting the rasscf calculation.But this is not a very neat solution! : Thank for any help. : - pablo