[molpro-user] defining basis set
dodong70 at yahoo.com
Wed Jun 28 06:54:04 BST 2006
It works. Thanks a lot.
--- "H. -J. Werner" <werner at theochem.uni-stuttgart.de>
> All default specifications should be on one line and
> by commas. This should work:
> If this does not work, please send your input.
> H.-J. Werner
> On Fr, 23 Jun 2006, William Chua wrote:
> >Dear Molpro users,
> >I used to have no trouble using this basis set
> >definition in ver. 2002.6:
> >Now in ver. 2006.1, I cannot seem to use it even if
> >rewrite it in the BASIS....END format. The trouble
> >that it cannot seem to recognize "N9" and "H13"as
> >are in my z-matrix. I don't want all the nitrogen
> >hydrogen atoms to use an extended basis set. Just
> >and H13.
> >How do I do this?
> >Best regards,
> >Do You Yahoo!?
> >Tired of spam? Yahoo! Mail has the best spam
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> Prof. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
> Tel.: (0049) 711 / 685 64400
> Fax.: (0049) 711 / 685 64442
> e-mail: werner at theochem.uni-stuttgart.de
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