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
