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Re: ILLEGAL BASIS FUNCTION REQUESTED

Thomas Pijper
thomaspijper@hotmail.com


Dear Siddheshwar,

6-31G is not available for Sn. The Basis Sets chapter in the manual has an overview of which sets are available for which elements.

If you prefer to use a build-in set, one possibility would be to use the Hay/Wadt valence basis and ECP. For this, specify:

 $CONTRL ECP=HW $END
 $BASIS GBASIS=HW $END

An alternative is the SBKJC set (replace HW with SBKJC in the above input code).


Kind regards,
Thom


On Mon Dec 2 '13 7:51am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Sir,
>I am getting continuous error " Re^5: ILLEGAL BASIS FUNCTION REQUESTED " as I am trying to run calculations on Tin atoms. I am currently trying to use 6-31G(d,p) basis set. Please suggest me a basis set that would be time and efficiency trade off. I prefer the inbuilt basis set.

>Regards,


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