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physics.chem-ph2026
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…
cond-mat.mtrl-sci2026
How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…