From owner-chemistry@ccl.net Fri Jun 20 06:37:00 2008
From: "Alessandro Contini alessandro.contini]=[unimi.it" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL:G: large MP2 calculation???
Message-Id: <-37208-080620061826-16781-+/Nxz4BN9qsQ7Nzo7DWrVA:-:server.ccl.net>
X-Original-From: Alessandro Contini <alessandro.contini**unimi.it>
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Date: Fri, 20 Jun 2008 11:29:20 +0200
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Sent to CCL by: Alessandro Contini [alessandro.contini,+,unimi.it]
Hi, I never succeded in performing MP2 calculations with systems
comparable to yours, however, since your problem is the estimation of
dispersive interactions (a known problem for DFT...) you could try the
following:

1. DFT calculations with the HCTH functional
(see Eur. J. Org.Chem. 2008, 2808-2816)

2. DFT with ORCA using the vDW empirical correction
(http://www.thch.uni-bonn.de/tc/orca/)

3. SCS-MP2 with RI approximation with ORCA

Hope this help

Alessandro

Il giorno ven, 20/06/2008 alle 04.15 -0400, Attila Bende
bende*_*itim-cj.ro ha scritto:
> 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> 
>