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

被引：1

作者：

Zhang, Dayou ^{[1
,2
]}

Truhlar, Donald G. ^{[1
,2
]}

机构：

[1] Univ Minnesota, Chem Theory Ctr, Dept Chem, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Minnesota Super computing Inst, Minneapolis, MN 55455 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2023年 / 19卷 / 19期

基金：

美国国家科学基金会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; 2ND-ORDER PERTURBATION-THEORY; SELF-CONSISTENT-FIELD; AB-INITIO; ELECTRONIC-STRUCTURE; ENERGY; EXCHANGE; VALENCE; STATES; ACTIVATION;

D O I：

10.1021/acs.jctc.3c00741

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：6551 / 6556

页数：6

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