HOMO-LUMO Intervals from Modern Density Functionals as Fundamental Gap Estimators

H. Francisco, Javier Carmona-Espíndola, A. C. Cancio +2

Use of the Kohn-Sham eigenvalue gap (highest occupied molecular orbital to lowest unoccupied, HOMO-LUMO) as a fundamental gap (I-A, I= ionization potential, A= electron affinity) e…