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Re: aug-cc-pVTZ basis set

sanya
sanya@photonics.ru


Don't worry about the warning. But did you use d5=.t. option?

On Sat Oct 1 '11 2:34am, xjmao wrote
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>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.ziphttp://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
>


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