[molpro-user] Natural Orbitals for UHF, MP2, and QCISD
Jun.Li at pnl.gov
Wed Mar 31 05:00:52 BST 2004
Dear MOLPRO community,
I am interested in printing the natural orbitals (NO) from calculations
like UHF, MP2, and QCISD. I played with several options, including the
following two, but cannot figure it out. If any of you have experience
with this, could you please advise?
Also I was trying to modify the UNO-CAS criteria (unomax=1.99;
unomin=0.01), but it seems there is no effect with these options. Any
of your help would be greatly appreciated!
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