Firefly and PC GAMESS-related discussion club


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


aug-cc-pVTZ basis set

xjmao
bittersmile@yahoo.com

I tried to run some calculations at MP2/aug-cc-pVTZ level.

In firefly, I downloaded the basis set from http://classic.chem.msu.su/gran/gamess/pvxz.zip, and run with
($BASIS EXTFIL=.t. GBASIS=acc-pvtz $END). But when I compared the result with those from Gaussian09 (with input: MP2/aug-cc-pVTZ), I found they are very different.

So what makes the difference? I got a lot of warning in firefly output like this:
*** WARNING! ATOM � 1 SHELL � �1 TYPE S HAS NORMALIZATION � 1.02152578

Is this the reason? Aug-cc-pVTZ in Gaussian is not normalized?

Thanks!
XJ Mao

[ Previous ] [ Next ] [ Index ]           Sat Oct 1 '11 2:34am
[ Reply ] [ Edit ] [ Delete ]           This message read 1859 times