[molpro-user] defining basis set

[H. -J. Werner]

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