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Re: MCSCF orbital ordering

Alex Granovsky
gran@classic.chem.msu.su


Dear Roy,

core and active parts of MCSCF optimized orbitals and NOs may differ
depending on the exact keywords of the $mcscf group and on the runtype.

Specifically, if no canonical core orbitals were formed, these two
sets of orbitals will be different in both core and active parts.
You can search output file for strings like:

ORBITALS WILL NOT BE CANONICALIZED
or
CORE AND VIRTUAL ORBITALS WILL BE CANONICALIZED
or
CORE, ACTIVE AND VIRTUAL ORBITALS WILL BE CANONICALIZED

Normally, canonicalization is disabled for runs involving analytical
gradients.


Hope this helps.

Kind regards,
Alex






On Wed Sep 24 '14 2:56pm, TianY wrote
-------------------------------------
>Dear Alex,

>May I have quick question for you?
>For MCSCF calculations, are MCSCF optimized orbitals have the save ordering as those natural orbitals? It seems that I got different ordering for the two set of orbitals.
>Thank you.

>Roy Tien


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