ETS-NOCV: combined charge and bond energy analysis

The ETS-NOCV method is a combined charge and energy decomposition scheme for bond analysis. The extended transition state (ETS) method is combined with the natural orbitals for chemical valence (NOCV) theory.

The ETS-NOCV charge and energy decomposition scheme based on the Kohn-Sham approach makes it not only possible to decompose the deformation density, into the different components (such as σ, π, δ, etc.) of the chemical bond, but it also provides the corresponding energy contributions to the total bond energy. Thus, the ETS-NOCV scheme offers a compact, qualitative, and quantitative picture of the chemical bond formation within one common theoretical framework. Although, the ETS-NOCV approach contains a certain arbitrariness in the definition of the molecular subsystems that constitute the whole molecule, it can be widely used for the description of different types of chemical bonds.

Links

ADF User Documentation: ETS-NOCV
ADF-GUI: analysis
Examples: ETS-NOCV [1,2,3]
References: ETS-NOCV
Related: molecule built from fragments, the Kohn-Sham MO model, bond energy analysis