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Re: Visualization of unoccupied MCSCF orbitals

Alex Granovsky

Dear Dawid,

I'm sorry for the delayed reply.

I do not know how to do this with molden. I do not use this program.

This can be easily done with ChemCraft.

If you insist on the use of molden, there exists a (complicated)
way to create a fake RHF output file with MCSCF's MOs printed instead
of normal RHF orbitals. I think molden should not have any problems
with this fake output.

Please let me know if you need more details.

In addition, I'd recommend you to contact molden authors/developers/
maintainers on your issue.

Kind regards,
Alex Granovsky

On Thu Feb 2 '17 6:10pm, Dawid wrote
>Dear All,

>I want to use molden to view orbitals from MCSCF calculations.
>What I get however when I type in

>molden firefly.out

>are all doubly occupied and active orbitals. Both natural and optimized
>orbitals were punched to output. They are also present in PUNCH file.

>So how can I view the unoccupied ones? If I perform SCF calculations
>I can see both occupied and virtual orbitals with molden.

>Best wishes,

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