[molpro-user] RESTRICT card
wielgus at mml.ch.pwr.wroc.pl
Thu Aug 24 09:00:37 BST 2006
Dear Molpro Users,
How can I properly use the RESTRICT card in Multi code ? I have a HF
wavefunction with singly occupied orbitals. Then I include those
orbitals in active space, but I want them to be always singly occupied.
I tried many combinations, but then I got natural orbitals with strange
occupations for those orbitals, like 0.5, 0.7.
How to do this ?
If this orbital is 14th, for example, then I tried:
But it doesn't seem to work...
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