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Re: aug-cc-pVTZ basis set

Alex Granovsky
gran@classic.chem.msu.su


Hi,

because you are using diffuse basis set, in addition to what Sanya has already suggested, you need to specify:

$contrl icut=11 inttyp=hondo $end
$scf nconv=7 $end
$mp2 method=1 cutoff=1d-15 $end

See

http://classic.chem.msu.su/gran/gamess/inttyp.html

and

http://classic.chem.msu.su/gran/gamess/mp2grd.html

for details.

Regards,
Alex Granovsky

On Sat Oct 1 '11 2:34am, xjmao wrote
------------------------------------
>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
>

[ This message was edited on Sun Oct 2 '11 at 1:43pm by the author ]


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