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...
| Main Authors: | , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS)
2021
|
| Online Access: | https://hdl.handle.net/1721.1/134401 |