dft energy is too high !


Gets Around
hi,

i am using this code to calculate dft energy between CO and HN dimeric interaction.

title dimer
start dimer
echo

geometry units angstrom
   symmetry C1
     c  -0.704  23.852  63.011
     o  -1.874  24.116  62.689
     h   0.878  22.906  65.000
     n   0.896  22.479  64.254
end
   
basis 
     c library aug-cc-pvdz
     o library aug-cc-pvdz
     h library aug-cc-pvdz
     n library aug-cc-pvdz
     bqc library c aug-cc-pvdz 
     bqo library o aug-cc-pvdz
     bqh library h aug-cc-pvdz
     bqn library n aug-cc-pvdz
end
   
dft
  xc b3lyp
  direct     
end
   
   
bsse
  mon  first  1 2
  mon  second  3 4
end
   
task dft energy


but it is giving a value like:
        BSSE error =       0.000357325983
  Supermolecular energy =    -168.445652229464
       Corrected energy =    -168.445294903481



now if the unit is in Hartee then i dont understand how the "Corrected energy" is getting so high. It seems impossible for hydrogen bonded interaction.
did i took wrong turn somewhere...!?
please comment.

thank you.


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