P y SCF: the Python-based simulations of chemistry framework : The PySCF program
- Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
https://doi.org/10.1002/wcms.1340
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Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost
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Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals
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Electron Flow in Reaction Mechanisms-Revealed from First Principles
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Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree–Fock Orbitals
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Challenges for Density Functional Theory
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Localized Atomic and Molecular Orbitals
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