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arXiv · 2009.07808

Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional

Daniel Mejia-Rodriguez·S. B. Trickey
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Abstract

The recent major modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better spin-crossover electronic energies (high spin minus low spin) on a benchmark data set than the original SCAN. The deorbitalized counterpart r$^2$SCAN-L is almost as good as SCAN and much faster in periodically bounded systems. A combination strategy for balanced treatment of molecular and periodic spin-crossover therefore is recommended.

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Daniel Mejia-Rodriguez, S. B. Trickey. 2020-09-16. Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional. https://doi.org/10.1021/acs.jpca.0c08883

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