UHF singlets (fwd)
rodolphe.pollet at lct.jussieu.fr
Thu Mar 22 14:03:02 GMT 2001
> You can use the ROTATE option to destroy the symmetry.
> Joachim Werner
Could you give me the example for H2 at 2.4 ang ?
> > Dear Molpro users,
> > How can one force an UHF calculation instead of of a RHF one for a singlet
> > state (e.g. H2, F2, ...) ?
> > NB: in Gaussian, this is achieved by the option guess=mix, which mixes HOMO
> > and LUMO orbitals so as to destroy alpha-beta symmetry.
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