How to write input file when I want to use BLYP-D3 method with NWCHEM?
Clicked A Few Times
11:48:02 PM PDT - Tue, May 15th 2012
How to write input file when I want to use BLYP-D3 method with NWCHEM? Can anyone give me a detailed example?

Forum Vet
9:22:08 AM PDT - Wed, May 16th 2012
need to use "vdw 3" in the dft field
Here is what you need in the dft section of the input file

dft
xc becke88 lyp
vdw 3
end

Cheers, Edo


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