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Re: calculation using aug-cc-pvtz basis set

Alex Granovsky

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,

Dear Mridula Guin,

download the latest Firefly's manual here and search it for the occurrences of the word "external".
There is a good documentation on external basis set files and their use in the latest manual.

Kind regards,
Alex Granovsky

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