nwchem:intermolecular energy

#calculate intermolecular energy between NMA and H2O
#you have to copy the energy of monomers and dimer from .out file separately
#you will see six energy, the more-time-cost  nearing energy is right energy that calculate in bigger basis.
#remenber that if you use supermoleculer energy as total energy, you should using smaller monomer energy as bsse correct.
#else, you could use bsse-corrected energy and using bigger(that means small basis and no bsse corrected) monomer energ.
start nma-h2o
print low
geometry noautosym noautoz
H         -2.1849474146        0.5076216918       -0.7446906955
O         -1.6142212420        0.4292415780        0.0256319513
H         -0.7073924810        0.3684447620       -0.3293084261
C          1.8050537819       -0.2117995045        0.3407497127
O          1.1277027387        0.1831216168       -0.6075217257
N          3.1603471969       -0.1475369273        0.3100586531
H          3.6825376346       -0.4958933228        1.0971981907
C          1.1826537170       -0.8102545784        1.5855512306
H          1.8791590650       -0.8759130921        2.4242457882
H          0.3152139962       -0.2150630205        1.8732422204
H          0.8212289020       -1.8148242400        1.3485893161
C          3.8811567249        0.3742885753       -0.8441340378
H          3.7941511713       -0.2967506605       -1.7031232552
H          3.4771975458        1.3468801350       -1.1303070236
H          4.9333204915        0.4852124048       -0.5810974102
end
basis "ao basis" spherical
  * library aug-cc-pvtz
bqH library H aug-cc-pvtz
bqO library O aug-cc-pvtz
bqN library N aug-cc-pvtz
bqC library C aug-cc-pvtz
end
dft
  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
  cam 0.33 cam_alpha 0.19 cam_beta 0.46
  grid  lebedev  90 14 ssf euler
  direct
end
bsse
 mon first 1 2 3
 mon second 4 5 6 7 8 9 10 11 12 13 14 15
end
task dft energy