Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian
Author:
Affiliation:
1. Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, Texas 76129, United States
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c02326
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1. Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
2. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
3. Multireference Approaches for Excited States of Molecules
4. Multireference Character for 3d Transition-Metal-Containing Molecules
5. Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2Complex
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