[molpro-user] Helium UHF energy
Lorenzo Lodi
l.lodi at ucl.ac.uk
Thu Oct 1 18:24:03 BST 2009
I was playing around with Molpro and I noticed that, for the helium
atom, I obtain the same energy for RHF and UHF (I think UHF should be
lower). I think that the problem is that, if the initial guess for the
orbitals/density matrix has RHF symmetry then UHF will converge to the
same value as RHF.
I tried to change the starting guess for UHF but, as DENSITY is not
supported, if I'm not mistaken I can only use RHF-type orbitals (RHF or
MCSCF ones).
Is there a way this behaviour?
I attach a very minimal input file.
Lorenzo
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: helium.in
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20091001/de591923/attachment.in>
More information about the Molpro-user
mailing list