Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions
P. Maiz-Pastor, A. J. Pérez-Jiménez, J. C. Sancho-García
Journal of Materials Chemistry C1/1/2025·DOI·Read paper
Abstract
<jats:p>We thoroughly assess here the recently developed (SOS1-)PBE-DH-INVEST double-hybrid density functionals using the NAH159 dataset, in the search of a robuts and accurate method for S<jats:sub>1</jats:sub>–T<jats:sub>1</jats:sub> gaps.</jats:p>
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