The following in the input file,
echo
start HZ
title "HZ with fractional nuclear charge by nwchem"
geometry units angstroms
Bq_H 0.0000 0.00000000 0.00000000 charge 1.0000
H 0.7500 0.00000000 0.00000000
end
charge 0.0000
basis
Bq_H library H 6-311g**
H library 6-311g**
end
dft
mulliken
print "mulliken ao"
xc xpbe96 cpbe96
end
task dft
Here is the converged energy output:
Total DFT energy = -0.540227841742
One electron energy = -2.311763270508
Coulomb energy = 1.065965763433
Exchange-Corr. energy = 0.000000000000
Nuclear repulsion energy = 0.705569665333
Numeric. integr. density = 0.000000000000
Meanwhile, the total energy does not seem to be quite right. Total energy should be < -2 Ryd, about - 1 Hartree. But here it only reports -0.54Har. Is this the case?
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