Hi,
I am trying to get the interaction-potential (hydrogen bond) between 2 monomers using DFT with BSSE correction.
For the above purpose I have designed the following code:
title 'bond_energy'
start dimer
geometry units angstrom
#symmetry c1
N 2.739 24.753 58.631
H 2.603 25.170 59.371
O 2.533 26.305 61.093
C 2.375 27.069 62.059
end
basis "ao basis"
N library 6-31g
H library 6-31g
O library 6-31g
C library 6-31g
bqN library N 6-31g
bqH library H 6-31g
bqO library O 6-31g
bqC library C 6-31g
end
dft
xc m06-2x
direct
#convergence energy 1e-8
iterations 6000
end
bsse
mon first 1 2
mon second 3 4
end
task dft energy
So, from this code I'm getting an energy value of -1.42 kcal/mol.
Now, subtracting the sum of isolated energies of monomers from the total-bsse-energy, I got this energy value of 0.00226 Hartree.
Will anyone please tell me is it the right way or i'm heading the wrong way... ??
please reply...
Thank you.
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