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Oozeer, Nabila B., Ponra, Abraham, Etindele, Anne Justine, Casida, Mark E. (2023) A new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k. Pure and Applied Chemistry, 95 (3) 213-223 doi:10.1515/pac-2022-1109

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Reference TypeJournal (article/letter/editorial)
TitleA new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k
JournalPure and Applied Chemistry
AuthorsOozeer, Nabila B.Author
Ponra, AbrahamAuthor
Etindele, Anne JustineAuthor
Casida, Mark E.Author
Year2023 (March 28)Volume95
Issue3
PublisherWalter de Gruyter GmbH
DOIdoi:10.1515/pac-2022-1109Search in ResearchGate
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Mindat Ref. ID16831753Long-form Identifiermindat:1:5:16831753:2
GUID0
Full ReferenceOozeer, Nabila B., Ponra, Abraham, Etindele, Anne Justine, Casida, Mark E. (2023) A new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k. Pure and Applied Chemistry, 95 (3) 213-223 doi:10.1515/pac-2022-1109
Plain TextOozeer, Nabila B., Ponra, Abraham, Etindele, Anne Justine, Casida, Mark E. (2023) A new freely-downloadable hands-on density-functional theory workbook using a freely-downloadable version of deMon2k. Pure and Applied Chemistry, 95 (3) 213-223 doi:10.1515/pac-2022-1109
In(2023, March) Pure and Applied Chemistry Vol. 95 (3) Walter de Gruyter GmbH

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Ponra, Abraham, Bakasa, Carolyne, Etindele, Anne Justine, Casida, Mark E. (2023) Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems. The Journal of Chemical Physics, 159 (24) doi:10.1063/5.0173572
Casida, Mark E.; Ponra, Abraham; Bakasa, Carolyne; Justine Etindele, Anne (2025) Diagrammatic multiplet-sum method (MSM) density-functional theory (DFT): Completion of the two-orbital two-electron model (TOTEM) with an application to the avoided crossing in lithium hydride (LiH). The Journal of Chemical Physics, 162 (14). doi:10.1063/5.0255120
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