A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited
A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into the wave function term and density functional term with...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-01-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/26/3/521 |