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Re^9: calculation using aug-cc-pvtz basis set

Alex Granovsky
gran@classic.chem.msu.su


Dear Pedro,

>The BASIS.LIB file Alex sent to the list does not name the basis set.

this was Evgeniy, not me :)

All the best,
Alex


On Mon Jan 11 '16 2:46pm, Pedro Silva wrote
-------------------------------------------
>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

>Pedro

>


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