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Re^8: calculation using aug-cc-pvtz basis set

Pedro Silva

On Mon Jan 11 '16 8:06am, Mridula Guin wrote
>Hi James
>I tried with gbasis=acc-pvtz but it also not worked. Thanks for your suggestion.

The BASIS.LIB file Alex sent to the list does not name the basis set. That is the reason why the $BASIS line in his input contains the single command  extfil=.t.

When you write gbasis=acc-pvtz, FF8 looks for lines with that string in the BASIS.LIB file, and aborts because that string is absent. Your $BASIS line should simply be:

$BASIS extil=.t. $end


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