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Article ID: 1618 - Last Modified:

How do I calculate the binding energy of a bimolecular complex with Jaguar?

You can use the Counterpoise panel to calculate a binding energy (Applications → Jaguar → Counterpoise). The complex should be a single Maestro entry that consists of two molecules. These calculations correct for the overbinding due to basis set superposition.

You should not use the LMP2 method from this panel as it does not suffer from basis set superposition error in the same way as other methods; instead you can simply calculate the energies of the complex and of the separate molecules with LMP2 and subtract to get the binding energy.

If you have a hydrogen-bonded complex, you can use Applications → Jaguar → Hydrogen Bond to set up and run a calculation for the binding energy.

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