SSB-D functional in NWChem

Some months ago already the SSB-D functional was added to our local version of NWChem, and works for all things (energy, gradient, Hessian). It will be available in the next general release of NWChem. The input for our new functional is quite simple:

xc ssb-d

plus of course the rest of the dft options (grid fine, tolerances tight, direct, mult)..

This new density functional is a new all-round DFT functional based on spin states and SN2 barriers, and works well for both these two AND weak interactions.


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