Supplement Number 1

https://doi.org/10.60893/figshare.jcp.29635745

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posted on 2025-08-11, 04:07 authored by Jiamin Jin, Zexing Qu, Chungen Liu

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DOI - Is supplement to A Direct Diabatic States Construction Method with Consistent Orbitals for Valence and Rydberg States

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Chemical sciences

Keywords

Direct construction of diabatic states fragment-localized state-consistent orbitals diabatic-to-adiabatic transformation inter-molecular electron transfer avoided crossing between potential energy surfaces

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