Analytic non-adiabatic couplings for the spin-flip ORMAS method

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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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