[molpro-user] Open core hole not working in Molpro 2012.1

[Banks, Henry]

Hi,

I wrote the following input for Argon with a core hole for Molpro 2010.1. It gave an occupation of 1 in the 1.5 orbital and an occupation of 2 in the 2.5 orbital

***,Ar22526
print basis,orbitals

geometry ={Ar}

basis = 6-311G
{hf,
wf, nelec=17, symmetry=5, spin=1
occ, 3,2,2,0,2
open, 1.5
}

put,molden,22526.molden;

—

However, in the new version of Molpro, the same input file gives an occupation of 2 in the 1.5 orbital and an occupation of 1 in the 2.5 orbital. The hole has been moved.

Is there a reason why this was changed and is there a work around?

Thanks,

Henry