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Re: ILLEGAL BASIS FUNCTION REQUESTED

Slawomir Janicki
slawomir.janicki@comcast.net


The 6-31G(d,p) is not defined beyond Ar and the default companion BC is not defined beyond Kr. There are two built-in basis sets for Sn, the SBKJC (Stevens/Basch/Krauss/Jasien/Cundari) and HW (Hay/Wadt).

To apply these basis sets you will need to declare GBASIS=SBKJC or GBASIS=HW in $BASIS and you will need to use the corresponding ECPs, i.e. declare ECP=SBKJC or ECP=HW in $CONTROL. For more information see pages 60, 64 and 71-72 the Firefly manual.

Slawomir

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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