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Re: calculation using aug-cc-pvtz basis set



Remove "gbasis=accpvtz" from the line in the input file.
Also, it might be that by default the external basis file is to be called BASIS.LIB , that is the capital letters in the file name might be required.

On Tue Dec 29 '15 7:48pm, Mridula Guin wrote
>Hello firefly users,
>I can not run calculation using aug-cc-pvtz basis set. I downloaded the external basis set and added the following to the input file
>$basis  extfil=.true. gbasis=accpvtz $end
>Its showing fatal error in opening the basis.lib file. Please help me to solve this problem.
>P.S. I am running calculation from gabedit.

>Thanks and Regards,

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