ADF calculates various chemically meaningful terms that add up to the bond energy, with an adaptation of Morokuma's bond energy decomposition to the Kohn-Sham MO method. The individual terms are chemically intuitive quantities such as electrostatic energy, Pauli repulsion, and orbital interactions. The latter are symmetry decomposed according to the Ziegler transition state method.
ADF User Documentation: bond energy analysis
ADF-GUI: analysis
Examples: analysis options: fragment orbitals and bond energy decomposition
References: bond energy analysis
Related: molecule built from fragments, the Kohn-Sham MO model,
bond energy details,
ETS-NOCV
