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

Dayou Zhang; Donald G Truhlar

doi:10.1021/acs.jctc.3c00741

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

Article 2023 en

Abstract

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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.

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

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