How to write input file when I want to use BLYP-D3 method with NWCHEM?


Click here for full thread
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