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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2021

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

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hal-03365838 , version 1 (05-10-2021)

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Bruno Senjean, Souloke Sen, Michal Repisky, Gerald Knizia, Lucas Visscher. Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors. Journal of Chemical Theory and Computation, 2021, 17 (3), pp.1337-1354. ⟨10.1021/acs.jctc.0c00964⟩. ⟨hal-03365838⟩
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