Hyperpolarizability of HF


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Forum Vet
7:06:29 PM PDT - Sat, Apr 11th 2020
I have chosen the following input with NWCHEM7.0.0 for uracil
...
basis spherical
 * library 6-31G**
end

dft
xc B3LYP
convergence energy 1d-8 nolevelshifting
direct
end

hessian
thresh 1d-8
profile
end

property
response 1 0.0856
damping 0.007
end

task dft raman


Very Best Regards!