Dummy atoms directive in NWChem


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Forum Vet
This is the input for calculating the interaction energy between the monomers NH and CO

title 'bond_energy'
start dimer
geometry units angstrom
  N 5.286 28.124 48.085
  H 5.966 28.410 48.528
  O 7.110 29.056 50.252
  C 7.758 28.682 51.230
end
basis "ao basis"
  * library 6-311+g*
  bqN library N 6-311+g*
  bqH library H 6-311+g*
  bqO library O 6-311+g*
  bqC library C 6-311+g*
end
dft
 odft
  xc m06-2x
  direct
  grid fine
  iterations 10000
end
bsse
  mon first 1 2
  mon second 3 4
end
task dft energy