A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions

A new intrinsic localization algorithm is suggested based on a recently developed mathematical measure of localization. No external criteria are used to define a priori bonds, lone pairs, and core orbitals. It is shown that the method similarly to Edmiston–Ruedenberg’s localization prefers the well ... View More