Optimizing the U value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
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DOI: 10.1016/j.cplett.2019.136779
Abstract: The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic… read more here.
Keywords: dft; value; double fermi; shift verification ... See more keywords