Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Zhao, RQ; Hettich, CP; Chen, X; Gao, JL

Chen, X; Gao, JL (corresponding author), Shenzhen Bay Lab, Inst Syst & Phys Biol, Shenzhen 518055, Peoples R China.; Gao, JL (corresponding author), Univ Minnesota, Dept Chem & Supercomp Inst, Minneapolis, MN 55455 USA.; Chen, X; Gao, JL (corresponding author), Beijing Univ, Shenzhen Grad Sch, Shenzhen 518055, Peoples R China.

NPJ COMPUTATIONAL MATERIALS, 2021; 7 (1):

Abstract

Multistate density functional theory (MSDFT) employing a minimum active space (MAS) is presented to determine charge transfer (CT) and local excited s......

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