Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction

Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, Kushantha P. K. Withanage, Juan E. Peralta, Koblar A. Jackson. Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of Computational Chemistry, 40(6):820-825, 2019. [doi]

Abstract

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