[molpro-user] how to handle singlet diradical?

Mikael Johansson mikael.johansson at csc.fi
Sat Apr 22 23:32:32 BST 2006

Hello All!

On Sat, 22 Apr 2006, H. -J. Werner wrote:

> It is not possible to to open-shell singlets with rhf or uhf.
> Only high-spin states (single Slater determinants) are possible.
> Use mcscf for open-shell singlets!

Is there any reason other than historical or noone-ever-implemented-it for 

Have a nice day,
     Mikael J.

Mikael Johansson, application specialist, science support, chemistry
CSC - IT Center for Science, P.O. Box 405, FI-02101 Espoo, Finland
Tel.: +358-9-457 2934, www.csc.fi, e-mail: mikael.johansson at csc.fi

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