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Molecular excited states from the SCAN functional

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

Molecular excited states from the SCAN functional Thumbnail


Michael J.G. Peach


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.

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 Apr 8, 2019
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
Public URL


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