Abstract
We present hybrid multiconfiguration density coherence functional theory (HMC-DCFT), and we optimize a density coherence functional by parametrization against a diverse data set of 59 bond energies and 60 barrier heights. We compare the results to calculations on the same data set by CASSCF, CASPT2, six Kohn-Sham and hybrid Kohn-Sham exchange-correlation functionals, and three on-top functionals for pair-density functional theory (PDFT) and hybrid PDFT. The new functional has better accuracy than all compared methods.
Original language | English (US) |
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Pages (from-to) | 6551-6556 |
Number of pages | 6 |
Journal | Journal of Chemical Theory and Computation |
Volume | 19 |
Issue number | 19 |
DOIs | |
State | Published - Oct 10 2023 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2023 American Chemical Society
PubMed: MeSH publication types
- Journal Article