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Molecular excited states from the SCAN functional

Tozer, David J.; Peach, Michael J.G.

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Authors

Michael J.G. Peach



Abstract

The performance of the strongly constrained and appropriately normed (SCAN) meta-generalised gradient approximation exchange–correlation functional is investigated for the calculation of time-dependent density-functional theory molecular excitation energies of local, charge-transfer and Rydberg character, together with the excited potential energy curve in H2. The SCAN results frequently resemble those obtained using a global hybrid functional, with either a standard or increased fraction of exact orbital exchange. For local excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginary triplet excitation energies for a number of cases. The Tamm–Dancoff approximation offers a simple approach to improve the situation, but the excitation energies are still significantly underestimated. Understanding the origin of these (near)-triplet instabilities may provide useful insight into future functional development.

Citation

Tozer, D. J., & Peach, M. J. (2018). Molecular excited states from the SCAN functional. Molecular Physics, 116(11), 1504-1511. https://doi.org/10.1080/00268976.2018.1453094

Journal Article Type Article
Acceptance Date Mar 2, 2018
Online Publication Date Apr 8, 2018
Publication Date Apr 8, 2018
Deposit Date Apr 16, 2018
Publicly Available Date Mar 28, 2024
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor and Francis Group
Peer Reviewed Peer Reviewed
Volume 116
Issue 11
Pages 1504-1511
DOI https://doi.org/10.1080/00268976.2018.1453094

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