Analytic non-adiabatic couplings for the spin-flip ORMAS method
Analytic non-adiabatic couplings for the spin-flip ORMAS method
dc.contributor.author | Gordon, Mark | |
dc.contributor.author | Gordon, Mark S. | |
dc.contributor.department | Chemistry | |
dc.contributor.department | Ames Laboratory | |
dc.date.accessioned | 2022-02-28T23:31:58Z | |
dc.date.available | 2022-02-28T23:31:58Z | |
dc.date.issued | 2020 | |
dc.description.abstract | Analytic non-adiabatic coupling matrix elements (NACME) are derived and implemented for the spin-flip occupation restricted multiple active space configuration interaction (SF-ORMAS-CI) method. SF-ORMAS is a general spin correct implementation of the SF-CI method and has been shown to correctly describe various stationary geometries, including regions of conical intersections. The availability of non-adiabatic coupling allows a fuller examination of non-adiabatic phenomena with the SF-ORMAS method. In this study, the implementation of the NACME is tested using two model systems, MgFH and ethylene. In both cases, the SF-ORMAS method exhibits good qualitative agreement with established multi-reference methods, suggesting that SF-ORMAS is a suitable method for the study of non-adiabatic chemical phenomena. | |
dc.description.comments | This is a manuscript of an article published as Mato, Joani, and Mark S. Gordon. "Analytic non-adiabatic couplings for the spin-flip ORMAS method." Physical Chemistry Chemical Physics 22, no. 3 (2020): 1475-1484. DOI: 10.1039/C9CP05849D. Copyright 2020 the Owner Societies. Posted with permission. | |
dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/dvmq3Pav | |
dc.language.iso | en | |
dc.publisher | Royal Society of Chemistry | |
dc.source.uri | https://doi.org/10.1039/C9CP05849D | * |
dc.title | Analytic non-adiabatic couplings for the spin-flip ORMAS method | |
dc.type | Article | |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | 1a5927c0-5a5f-440e-86e0-9da8dc6afda0 | |
relation.isOrgUnitOfPublication | 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 | |
relation.isOrgUnitOfPublication | 25913818-6714-4be5-89a6-f70c8facdf7e |
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