Benchmarking total energies with Hund's J terms in Hubbard-corrected spin-crossover chemistry

Lórien MacEnulty, João Paulo Almeida de Mendonça, Roberta Poloni +1

The effect of the Hund's J terms in various DFT+U+J corrections to semi-local spin-density functional theory is assessed for a series of four octahedrally coordinated Fe(II) spin-c…