UHF singlets (fwd)

[H.-J. Werner]

You can use the ROTATE option to destroy the symmetry.
Joachim Werner

> 
> 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.
> 


--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de