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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,
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[ Output_2.rar ] output firefly files and energy text analysis
Thu Sep 5 '13 10:38pm
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