SA-MCSCF geometry optimization

Shai Ronen sronen at
Tue Aug 27 16:13:15 BST 2002

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

More information about the Molpro-user mailing list