Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

We construct a new modification of correlation consistent effective potentials (ccECPs) for the late 3d elements Cr-Zn with Ne-core that are adapted for efficiency and low energy cutoffs in plane wave calculations. The decrease in accuracy is rather minor such that the constructions are in the same overall accuracy class as the original ccECPs. The resulting new constructions work with

energy cutoffs at or below $approx$ 400 Ry and thus make calculations of large systems with transition metals feasible for plane wave codes. The construction involves several steps with increasing refinements in corresponding calculations of all-electron atoms using Coupled Cluster methods and optimizations of objective functions that include weighted atomic spectra, norm-conservations and molecular binding curves for hydride and oxide dimers. Our work demonstrates that it is possible to create effective core potentials with these stricter considerations and maintain high accuracy at reproducing atomic spectra and binding curves when compared to the all electron framework.