From owner-chemistry@ccl.net Sat Jun 21 03:15:00 2008
From: "uddhavesh sonawane uddhaveshs]_[gmail.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL:G: large MP2 calculation???
Message-Id: <-37222-080620104523-17238-NHZa6DBUD/lP5juGy8wXIg-,-server.ccl.net>
X-Original-From: "uddhavesh sonawane" <uddhaveshs=-=gmail.com>
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Date: Fri, 20 Jun 2008 19:14:28 +0530
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Sent to CCL by: "uddhavesh sonawane" [uddhaveshs..gmail.com]

Dear Attila,
    Use MaxDisk in gaussian option

regards
uddhav

On Fri, Jun 20, 2008 at 1:45 PM, Attila Bende bende*_*itim-cj.ro
<owner-chemistry|a|ccl.net> wrote:
>
> Sent to CCL by: "Attila  Bende" [bende{=}itim-cj.ro]
> Dear All!
>
> Have been somebody able to perform large MP2 calculation with Gaussian03?
> For my geometry, using cc-pVTZ basis set, I got a number of 760 basis functions.
> I send my job in parallel execution (4 SMP processor) on a Quad-Core Intel Q6700 and the Gaussian03 create a RWF file more than 150GB long, and after the first MP2 energy calculation the program stopped.
> I need at least MP2 method and a good basis set to estimate correctly the dispersion contribution in the intermolecular interaction.
> I would appreciate if somebody could suggest me an alternative solution for my calculation (with similar good method and basis set) and which is included either in Gaussian03 or in other quantum chemical program package (in this case I prefer a free academic charge one).
>
> Thanks in advance for your help.
> Attila>
>
>