HF Singlet Calculation for NO

[Miles Mountney]

Dear Molpro Users,

I'm trying to calculate the ionization energy to ionize from the 2sigma orbital of NO using Hartree-Fock. I want to consider both the singlet and triplet cases between the 2sigma and the partially filled 2Pi orbitals. However, when I try:

 {hf,

 wf, nelec=14, symmetry=2, spin=0

 open, 2.1,2.2

 occ, 5,2,1,0

}

this causes an error. This is because the number of open orbitals should be equal to spin, but I'm not sure how else to do this. Apologies if this is a really simple problem!

Best,

Miles

[Peterson, Kirk]

Sorry, no open-shell singlets in ROHF since they are intrinsically multideterminantal.  Use the multi program to state-average the singlet and triplet.

 

regards,  -Kirk

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