NWChem vs Gaussian energies


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Forum Vet
11:13:19 AM PST - Tue, Nov 20th 2012
use xc becke88 perdew86
If you use xc becke88 perdew86, the energy computed by NWChem is -76.402352654964

dft
# xc slater 1.0 becke88 nonlocal 1.0 perdew86 1.0 vwn_1_rpa 1.0
xc becke88 perdew86
 iterations 5000
 grid lebedev 90 14 ssf euler
end