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Royal Society of Chemistry, Chemical Science, 26(13), p. 7685-7706, 2022

DOI: 10.1039/d2sc01022d

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Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

This feature article overviews recent work on active spaces, matrix product reference states, treatment of quasidegeneracy, hybrid theory, density-coherence functionals, machine-learned functionals, spin–orbit coupling, gradients, and dipole moments.