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Theoretical and Computational Chemistry

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Spin-flip methods

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3 results in Keywords: Spin-flip methods

Theoretical and Computational Chemistry

Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach

Oinam Meitei, Shannon Houck, Nicholas Mayhall

Version 1 posted 29 January 2020

1,143

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Theoretical and Computational Chemistry

Magnetic Exchange Interactions in Binuclear and Tetranuclear Iron (III) Complexes Described by Spin-Flip DFT and Heisenberg Effective Hamiltonians

Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov

Version 3 posted 15 April 2022

431

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Theoretical and Computational Chemistry

A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method

Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau

Version 1 posted 12 October 2022

133

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