A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital–valence bond method

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https://hal.univ-lorraine.fr/hal-02196483
Contributor : Alessandro Genoni <>
Submitted on : Sunday, July 28, 2019 - 6:59:15 PM
Last modification on : Monday, July 29, 2019 - 1:16:38 AM

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Alessandro Genoni. A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital–valence bond method. Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography, 2017, 73 (4), pp.312-316. ⟨10.1107/S2053273317005903⟩. ⟨hal-02196483⟩

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