[molpro-user] defining basis set

[William Chua]

It works. Thanks a lot.

W. Chua

--- "H. -J. Werner" <werner at theochem.uni-stuttgart.de>
wrote:

> All default specifications should be on one line and
> separated
> by commas. This should work:
> 
>
basis={default,6-31G**,N9=6-31+g**,H13=6-31g**;sp,H13,0.02}
> 
> 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:
> >
>
>basis={def=6-31G**;N9=6-31+g**;H13=6-31g**;sp,H13,0.02}
> >
> >Now in ver. 2006.1, I cannot seem to use it even if
> I
> >rewrite it in the BASIS....END format. The trouble
> is
> >that it cannot seem to recognize "N9" and "H13"as
> they
> >are in my z-matrix. I don't want all the nitrogen
> and
> >hydrogen atoms to use an extended basis set. Just
> N9
> >and H13.
> >
> >How do I do this?
> >
> >Best regards,
> >
> >Chua
> >
> >__________________________________________________
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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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