Partition of the electronic energy of the PM7 methodviathe interacting quantum atoms approach

Abstract

Partitions of the electronic energy such as that provided by the Interacting Quantum Atoms (IQA) approach, have given valuable insights for numerous chemical systems and processes. Unfortunately, this kind of...

Atoms in molecules in real space: a fertile field for chemical bonding

“…75 As a result, the IQA partitioning of the total energies derived from DFT densities is currently feasible for medium-sized molecules (50-200 atoms). We also note that, according to recent results, 194 the IQA-style partitioning of the electronic energy calculated with fast semiempirical QM methods could give atomic and interatomic energy descriptors for large molecules close to those derived from conventional IQA/DFT.…”