Hi, I just wanted to confirm whether the implementation of indirect spin-spin couplings (J-couplings) is based on CPDFT in nwchem. If so, the methodology should be the same as in Gaussian and I should get identical results. However, when I calculate the J-coupling constant for H2, the FC contribution comes out slightly different in Gaussian compared to nwchem. I'm using the following input:
start h2_nmr
geometry units angstroms
H 3.18205 0.0 0.0
H 3.78205 0.0 0.0
end
basis
H library cc-pvdz
end
dft
xc pw91lda
grid lebedev
tolerances tight
odft
end
property
spinspin 1 1 2
end
task dft property
Even though the implementations differ a little (nwchem has advanced support for relativistic calculations), I should still get the same results for light elements. Could I be missing something essential in the input?
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