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Re^2: calculation using aug-cc-pvtz basis set

Mridula Guin

Hello Sir,

Your suggestion also didn't help. Same error is coming. Why it can't open BASIS.LIB file I am wondering. In firefly manual page no-71, it is written that basis.lib file should be in the same directory as the input file. I tried that also, but no success. I am in very bad situation. Please help me to do this work..Your help will be greatly appreciated.

On Mon Jan 4 '16 5:27pm, GrEv wrote

>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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