Thank you, Edoapra. Now xc energy is printed, and total energy seems to be alright as well. But the atom type information is missing, say, it does not know what basis set is used for Z, and in the summary on Mullekin charge, no site projected charge information is available. An input example is given below,
echo
start HZ
title "HZ with fractional nuclear charge by nwchem"
geometry units angstroms
Bq 0.0000 0.00000000 0.00000000 charge 0.9900
H 0.7500 0.00000000 0.00000000
end
charge -0.0100
basis
H library 6-311g**
end
dft
mulliken
print "mulliken ao"
xc xpbe96 cpbe96
end
task dft
Any further suggestions?
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