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Alex Granovsky
gran@classic.chem.msu.su

one more comment - by default, Firefly performs frozen-core
MP2 calculations, see ncore of $mp2 group in manual. Check
if the same is true for Gaussian (actually I believe it is not).

Regards,
Alex

On Sat Oct 1 '11 8:49pm, Alex Granovsky wrote
---------------------------------------------
>Hi,

>in addition to what Sanya has already suggested, you need to use:

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

>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 1:44pm by the author ]