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Binding energy

taherkhani
faridtaherkhani@gmail.com


Hello all,


I am tiring to calculate binding energy between two monomer OP, MES compounds after forming complex MES-OP. Apart from basis set super position error (BSSE), which is  in order 0.01 Hartree, I get unseal energy value  for binding energy. Binding energy value in one side is very big, 3.5606027641 Hartree, in other side the value of binding energy is positive. Usually order of  bonding energy for such a mentioned compounds is -0.02 to -0.05 Hartree. All output firefly  files and energy text analysis are attached as well. Any help will be appreciate regarding solving the binding energy.

All the best,


Farid    

This message contains the 1046 kb attachment
[ Output_2.rar ] output firefly files and energy text analysis

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