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Issue 3, 2020
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Analytic non-adiabatic couplings for the spin-flip ORMAS method

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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.

Graphical abstract: Analytic non-adiabatic couplings for the spin-flip ORMAS method

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Article information


Submitted
28 Oct 2019
Accepted
13 Dec 2019
First published
18 Dec 2019

Phys. Chem. Chem. Phys., 2020,22, 1475-1484
Article type
Paper

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

J. Mato and M. S. Gordon, Phys. Chem. Chem. Phys., 2020, 22, 1475
DOI: 10.1039/C9CP05849D

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