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Communication: Calibration of a strong-correlation density functional on transition-metal atoms
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/content/aip/journal/jcp/138/16/10.1063/1.4802982
2013-04-25
2014-08-23

Abstract

In recent work [A. D. Becke, J. Chem. Phys.138, 074109 (Year: 2013)10.1063/1.4790598], 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.

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Scitation: Communication: Calibration of a strong-correlation density functional on transition-metal atoms
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4802982
10.1063/1.4802982
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