I am studying a set of complexes bonded by hydrogen bonds. But surprisingly, the corrected binding energies (calculated with the supermolecule approach) are more negative than the uncorrected one, when it should be the opposite behavior.
You are right if the method is variational and consistently applied to the monomers and the dimer. If the method is not variational, you may get more negative energies. What methods do you use?
You can use AIM approach to find BCPs. please find AIM2000 program. then you can use Espinosa equation to estimate the hydrogen bond energy. Prof. Grabowski is the best scientific in this subject.
You can use AIM approach to find BCPs. please find AIM2000 program. then you can use Espinosa equation to estimate the hydrogen bond energy. Prof. Grabowski is the best scientific in this subject.
I applied the variational method. The monomers and the dimmer are also stationary points. A researcher suggested me that the complex could be bound.
Mohammad, I also use the Espinosa equation, thanks for your recommendation.
Dear Andre,
Could you please exactly specify the method you are using as Professor Chalasinski said?. Also could you please explain what is the relation between your problem and Bader's QTAIM?.
Best wishes,
Sirous
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