[molpro-user] Natural Orbitals for UHF, MP2, and QCISD

[Li, Jun]

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?  

dm,9000.2;natorb,9000.2,print=5;
matrop;load,den,den,5000.2;natorb,orbs,den; 

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!

Best regards,

Jun Li

 
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