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- W1987200522 abstract "In recent work [A. D. Becke, J. Chem. Phys. 138, 074109 (2013)], a suite of density functionals for static, dynamical, and strong correlation was introduced. The strong-correlation part is intended to describe dissociating chemical systems using symmetry-restricted orbitals, and was calibrated on spin- and spatially-symmetrized open-shell atoms of the first and second rows. This Communication extends the calibration of our functionals to transition-metal atoms by including all open-shell atoms through the third row. We find that the theory works well for transition-metal atoms also. The new concomitant parametrization will be applied to problems of chemical interest in upcoming work." @default.
- W1987200522 created "2016-06-24" @default.
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- W1987200522 date "2013-04-25" @default.
- W1987200522 modified "2023-09-24" @default.
- W1987200522 title "Communication: Calibration of a strong-correlation density functional on transition-metal atoms" @default.
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- W1987200522 doi "https://doi.org/10.1063/1.4802982" @default.
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