Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems.

Abstract

The performance of the Heyd-Scuseria-Ernzerhorf (HSE) and single parameter long-range corrected Perdew-Burke-Ernzerhorf (LC-omegaPBE) range-separated hybrids for predicting magnetic coupling constants has been investigated for a broad set of magnetic molecular systems for which accurate experimental data exist. The set includes the H-He-H model system, two… (More)
DOI: 10.1063/1.3006419

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