Zhang Dayou, Truhlar Donald G
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
J Chem Theory Comput. 2023 Oct 10;19(19):6551-6556. doi: 10.1021/acs.jctc.3c00741. Epub 2023 Sep 14.
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.
我们提出了混合多组态密度相干泛函理论（HMC-DCFT），并通过对包含59个键能和60个势垒高度的多样数据集进行参数化来优化一种密度相干泛函。我们将结果与采用CASSCF、CASPT2、六种Kohn-Sham和混合Kohn-Sham交换关联泛函以及三种用于对密度泛函理论（PDFT）和混合PDFT的表面泛函对同一数据集进行的计算结果进行比较。新泛函比所有比较方法都具有更高的精度。
