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SCS-MP2

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Member
Registered: May 2009
Posts: 2
Location: Penn State, U Park
I asked this same question in the Q-Chem group, but it applies to Gaussian 03 also. I would like to be able to do SCS-MP2 calculation with G03. Is it possible? I've searched the manual, but haven't found a way to use the technique. Thanks.
Member
Registered: Mar 2008
Posts: 6
In Gaussian (or any other program), you need to find the MP2 output and look for the alpha-alpha(aaaa), beta-beta(bbbb) and alpha-beta(abab) energies.
The SCS-MP2 energy is given as:
E(SCS-MP2) = 6/5*(abab) + 1/3*(aaaa + bbbb)
Hope that helps,
David
p.s. Don't forget to add the SCF energy to this correction!

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