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An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
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Fanpy : a python library for prototyping multideterminant methods in ab initio quantum chemistry
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Constrained iterative Hirshfeld charges : a variational approach
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IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
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Reactivity of single transition metal atoms on a hydroxylated amorphous silica surface : a periodic conceptual DFT investigation
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Richardson-Gaudin mean-field for strong correlation in quantum chemistry
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Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
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A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities
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Method for making 2-electron response reduced density matrices approximately N-representable
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Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods