dft calculation yet output with no exchange-correlation energy?!


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Forum Vet
rename bqH to bq

echo

start HZ

title "HZ with fractional nuclear charge by nwchem"

geometry units angstroms
   Bq       0.0000      0.00000000    0.00000000      charge     1.0000
   H        0.7500      0.00000000    0.00000000
end

charge     0.0000

basis
  H    library 6-311g**
end

dft
  mulliken
  print "mulliken ao"
  xc xpbe96 cpbe96
end

task dft