Bulletin of the American Physical Society
APS March Meeting 2021
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session R25: Assigning Structures to Spectra Using Density Functional Theory: Method and Applications IV
8:00 AM–11:00 AM,
Thursday, March 18, 2021
Sponsoring Unit: DCP
Chair: Benjamin Janesko, Texas Christian Univ; Giovanni Scalmani, Gaussian, Inc.
Abstract: R25.00002 : DFT error origins in open-shell d- and f-electron compounds revealed from SCAN’s performance: self-interaction error, strong correlation, or both?*
8:12 AM–8:48 AM
*This work is supported by the U.S. DOE, Grant No. DESC0019350 and DESC0014208.
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