Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential
overlap (NDDO) approximation efficiently solve the self‐consistent field equations by rather …

The ionization potential (IP) of a molecule quantifies the energy required to remove an
electron from the system. As such, it is a fundamental quantity in the context of redox …

Once electron correlation is included in an effective one-particle operator, one has a
correlated orbital theory (COT). One such theory is Kohn-Sham density functional theory (KS …

Many modern semiempirical molecular orbital models are built on the neglect of diatomic
differential overlap (NDDO) approximation. An in-depth understanding of this approximation …

We elucidate the approaches used to incorporate electron correlation in existing
semiempirical molecular orbital theory (SEMO) methods and compare them with the …

A neglect of diatomic differential overlap (NDDO) Hamiltonian has been parametrized as an
electronic component of a polarizable force field. Coulomb and exchange potentials derived …

Electronic structure models are well suited for elucidating chemical reaction mechanisms
when free energy differences between intermediate and transition state structures are …