[K202-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-1am-06] A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives

QUAN MANH PHUNG¹, ^○YASIN MUCHAMMAD¹, TAKESHI YANAI¹, ABHIK GHOSH² (1. Nagoya University, 2. UiT-The Arctic University of Norway)

[Lang.] English

Keywords:DMRG, CASSCF/CASPT2, corrole, ligand noninnocence, noninnocent ligand