Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: Visualization of unoccupied MCSCF orbitals

Alex Granovsky
gran@classic.chem.msu.su


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,
>Dawid


[ Previous ] [ Next ] [ Index ]           Mon Feb 6 '17 6:59pm
[ Reply ] [ Edit ] [ Delete ]           This message read 232 times