The Total Ground State Energies and First Ionization Energies of the Incomplete 3d-Transition Metal-Elements Atoms

Abstract

We studied the incomplete 3d-transition metal-lements, scandium through nikel, atoms and their corresponding cations by diffusion Monte Carlo (DMC) method with three different basis sets, namely VTZ_ANO, Stuttgart RSC 1997 ECP, and CRENBL ECP. Our calculations for total ground state energy and first ionization potential, agree very well with studies used LANL2DZB3LYP as basis sets, and with the experimental values of first ionization potential. Moreover, we found that the calculations with VTZ_ANO basis set are more accurate than those with the other two basis sets.