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Re: calculation using aug-cc-pvtz basis set
Alex Granovsky
gran@classic.chem.msu.su
On Tue Dec 29 '15 7:48pm, Mridula Guin wrote
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>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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