Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: calculation using aug-cc-pvtz basis set

GrEv
grevgen13@gmail.com


Hi,

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,


[ Previous ] [ Next ] [ Index ]           Mon Jan 4 '16 5:27pm
[ Reply ] [ Edit ] [ Delete ]           This message read 269 times