[molpro-user] Visualising UHF orbitals

Tatiana Korona tania at tiger.chem.uw.edu.pl
Sat Feb 25 03:17:50 GMT 2012

Dear Grant,

Just do:


put,molden,ca.molden;orb,2100.2,set=1 ! alpha spins
put,molden,cb.molden;orb,2100.2,set=2 ! beta spins

Best wishes,


On Fri, 24 Feb 2012, Grant Hill wrote:

> Dear all,
> I would like to visualise UHF orbitals in Molden (two sets of orbitals: alpha and beta), but it seems by default "put,molden" dumps natural orbitals. Does anyone know of a way to adjust this output?
> Best regards,
> Grant
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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