UHF singlets

Rodolphe Pollet rodolphe.pollet at lct.jussieu.fr
Thu Mar 22 13:11:35 GMT 2001

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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