UHF singlets (fwd)

[H.-J. Werner]

 geometry={x,y;h1;h2,h1,2.4}
 uhf;rotate,1.1,2.1,20

 !UHF STATE 1.1 ENERGY                 -1.04805423
 EXPECTATION VALUE OF S**2:             0.16607263

Next time please refer to manual...

Best regards
Joachim Werner


> 
> > 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.
> 


--
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