Article

Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

2020-07-02

Abstract excerpt

Multireference (MR) diagnostics are common tools for identifying strongly correlated electronic structure that makes single reference (SR) methods (e.g., density functional theory or DFT) insufficient for accurate property prediction. However, MR diagnostics typically require computationally demanding correlated wavefunction theory (WFT) calculations, and diagnostics often disagree or fail to predict MR effects on...

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Literature Corpus work: 40d49d0f-8cbb-5cd3-afd0-9300372c3d99
DOI: 10.26434/chemrxiv.12592346.v1

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