SA-MCSCF geometry optimization

Peter Knowles P.J.Knowles at
Tue Sep 3 10:49:32 BST 2002

You can pick up the segmented-contraction versions of cc-pVxZ from . They are
functionally equivalent to the published ones (span same space), but
if you print the orbital coefficients they are not as pretty. If you
want aug- or other variants, then I guess you just have to add the
extra functions by hand.
Reference: E. R. Davidson Chem. Phys. Lett. 260, 514 (1996)


At Tue, 27 Aug 2002 17:13:15 +0200,
Shai Ronen wrote:
> Dear all,
> It is not possible to do SA-MCSCF geometry optimzation for basis sets with
> general contractions. For example aug-cc-pvdz is not allowed for this, while
> 6-311-g++(3p,3d) is ok. However for my purpose I do need a SA-MSCCF with
> aug-cc-pvdz or at least an similiar basis with about the same size. Is there
> any way at all around the limitation? Would it be possible/reasonable to
> redefine the aug-cc-pvdz basis as simply contracted? Or can someone
> recommend a simply contracted basis
> roughly equivalent to aug-cc-pvdz?
> Many thanks!
> Shai Ronen
> ------------------------------------------------------------------
> Shai Ronen                E-mail: sronen at
> School of Chemistry
> Tel Aviv University      |   Fax: (972)-3-6405911
> Tel Aviv 69978, Israel  |  Phone: (972)-3-6405910

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK

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