[molpro-user] sapt

cong.wang cong.wang at helsinki.fi
Tue Mar 9 15:39:16 GMT 2010

Dear Mahesh,


  It seems there is no aug-cc-pVTZ/JKFIT basis set for Lithium in molpro


Best regards
Cong Wang

Ph. D. Student
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki

On Tue, Mar 9, 2010 at 5:07 PM, mahesh kumar <maheshr08 at yahoo.com> wrote:

> Dear molpro users,
>  I am trying DF-DFT-SAPT for complex containing alkali and alkaline earth
> metals.
>  But I am got the following error. Can someone kindly tell me why I am
> encountering this error at the when using DF-DFT-SAPT level?
>  Thanks in advance
> Cannot find
> default basis AVTZ for atom Li
>  Type=FIT
>  Context=JKFIT
>  Please specify a default basis or define basis
> sets for all atoms!
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