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

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.

arXiv comment18 pages, 3 figures

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Cited by in corpus (5)

• r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
• Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r${}^2$SCAN+rVV10
• Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
• Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
• Stretching bonds in Density Functional Theory without artificial symmetry breaking