Analytic gradients for spin multiplets in natural orbital functional theory
Author:
Affiliation:
1. Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain
2. Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Basque Foundation for Science (IKERBASQUE), 48013 Bilbao, Euskadi, Spain
Funder
Ministerio de Ciencia, Innovación y Universidades
Eusko Jaurlaritza
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0012897
Reference28 articles.
1. Description of high-spin restricted open-shell molecules with the Piris natural orbital functional
2. Spin conserving natural orbital functional theory
3. Open-shell reduced density matrix functional theory
4. Phase dilemma in natural orbital functional theory from the N-representability perspective
5. Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
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