화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.124, No.47, 9889-9894, 2020
Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional
The recent major modification, r(2)SCAN, of the SCAN (strongly constrained and appropriately nonmed) 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 as well as on some Fe complexes. The deorbitalized counterpart r(2)SCAN-L is almost as good as SCAN and much faster in periodically bounded systems. A combination strategy for the balanced treatment of molecular and periodic spin-crossover therefore is recommended.