CCL:G: large MP2 calculation???

 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>
 >