In any publications using the parameters and datasets, please cite Li, W.-L.; Chen, K.; Rossomme, E.; Head-Gordon, M.; Head-Gordon, T., J. Phys. Chem. Lett. 2021, 12 (42), 10304-10309.
GTH-PARAMETER_B97M-rV & GTH-PARAMETER_wB97X-V files:
Provided herein are the optimized GTH pseudopotentials (PPs) at the levels of meta-GGA B97M-rV and hybrid ωB97X-V, tailored for main-group elements and metals including transition metals and noble metals.
BASIS_MOLOPT_B97M-rV & BASIS_MOLOPT_wB97X-V files:
Corresponding MOLOPT basis sets optimized at B97M-rV and ωB97X-V ranging from DZVP, TZVP to TZVPPD levels, used together with the corresponding GTH PPs.
GTH-PARAMETER_B97M-rV_NLCC file:
NLCC parameters are applicable to second-row elements at the B97M-rV level, for elements of greater atomic number, it is advisable to utilize the conventional GTH PPs.
NLCC_Datasets folder:
This folder contains the datasets and raw data calculated at different levels.