Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional.
J Phys Chem A
; 124(47): 9889-9894, 2020 Nov 25.
Article
em En
| MEDLINE
| ID: mdl-33175542
ABSTRACT
The recent major modification, r2SCAN, 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 as well as on some Fe complexes. The deorbitalized counterpart r2SCAN-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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Health_economic_evaluation
Idioma:
En
Revista:
J Phys Chem A
Assunto da revista:
QUIMICA
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
Estados Unidos