SA-MCSCF geometry optimization

Paul Fleurat-Lessard pfleura at
Tue Aug 27 16:15:12 BST 2002

Dear Shai Ronen,

> 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?

	I don't know any basis set equivalent to aug-cc-pvdz, but you can
easily 'uncontract' it by putting something like :


(this is just an example of course...)

	Hope this helps,

Dr Fleurat-Lessard Paul               e-mail:           pfleura at
Max Planck Institut Fur Stromungsforschung
Bunsenstrasse,10                       Phone: (Int code) 49 551 5176 727
37073 Gottingen, Germany               Fax  : (Int code) 49 551 5176 712

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