Chem. Sci., 2023, 14,10934-10943
DOI: 10.1039/D3SC03709F, Edge Article
DOI: 10.1039/D3SC03709F, Edge Article
Open Access
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Wan-Lu Li, Kaixuan Chen, Elliot Rossomme, Martin Head-Gordon, Teresa Head-Gordon
We investigate the transferability of NLCC pseudopotentials (PPs) using the GTH protocol with various functionals (GGA, meta-GGA, hybrid), exploring their effects on thermochemical and non-thermochemical properties.
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We investigate the transferability of NLCC pseudopotentials (PPs) using the GTH protocol with various functionals (GGA, meta-GGA, hybrid), exploring their effects on thermochemical and non-thermochemical properties.
The content of this RSS Feed (c) The Royal Society of Chemistry