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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