Minimal Active Space for Diradicals Using Multistate Density Functional Theory

Han, JT; Zhao, RQ; Guo, YJ; Qu, ZX; Gao, JL

Qu, ZX (通讯作者)，Jilin Univ, Coll Chem, Inst Theoret Chem, Changchun 130023, Peoples R China.;Gao, JL (通讯作者)，Shenzhen Bay Lab, Inst Syst & Phys Biol, Shenzhen 518055, Peoples R China.;Gao, JL (通讯作者)，Beijing Peking Univ Shenzhen Grad Sch, Shenzhen 518055, Peoples R China.;Gao, JL (通讯作者)，Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA.;Gao, JL (通讯作者)，Univ Minnesota, Supercomp Inst, Minneapolis, MN 55455 USA.

MOLECULES, 2022; 27 (11):

Abstract

This work explores the electronic structure as well as the reactivity of singlet diradicals, making use of multistate density functional theory (MSDFT......

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