An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional Theory

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,...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2023-10, Vol.19 (19), p.6551-6556
Main Authors: Zhang, Dayou, Truhlar, Donald G.
Format: Article
Language:English
Subjects:
Coherence
Datasets
Density functional theory
Parameterization
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Summary: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.
ISSN:1549-9618
1549-9626
1549-9626
DOI:10.1021/acs.jctc.3c00741