[molpro-user] MP2 CALCULATION

Gerald Knizia knizia at theochem.uni-stuttgart.de
Mon Nov 15 16:24:02 GMT 2010

On Saturday 13 November 2010 19:29, Pradeep Kumar wrote:
> Dear Friends,
> I am trying to do single point MP2 calculation at aug-cc-pvtz basis
> set,with approximately 220 electron,which means approximately 1900 basis
> funtion.My sytem has 16 GB RAM and 800gb hard disk with 8 processors.I was
> trying to do this calculation by using "gdirect" keyword in input file.But
> in the output file after performing scf calculation succesfully,programme
> is showing following error. [...]

I'm not sure about this error, but the best way to do this kind of calculation 
would be to use density fitting:


This is much faster and requires less disk space. I don't know if this worked 
in version 2006 already, but it should work in more recent versions. If your 
molecule has obscure elements and you get errors about missing density 
fitting basis sets, you can employ the Turbomole fitting sets (tzvpp/jkfit 
for HF or tzvpp/mp2fit for MP2) which exist for most elements.
Gerald Knizia

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