Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics

Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics

Copyright © 2020 American Chemical Society. High-throughput computational screening typically employs methods (i.e., density functional theory or DFT) that can fail to describe challenging molecules, such as those with strongly correlated electronic structure. In such cases, multireference (MR) corr...

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Bibliographic Details
Main Authors:	Duan, Chenru, Liu, Fang, Nandy, Aditya, Kulik, Heather J
Other Authors:	Massachusetts Institute of Technology. Department of Chemical Engineering
Format:	Article
Language:	English
Published:	American Chemical Society (ACS) 2021
Online Access:	https://hdl.handle.net/1721.1/134401

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