SELF-CONSISTENT RELATIVISTIC EFFECTIVE CORE POTENTIALS FOR TRANSITION-METAL ATOMS - CU, AG, AND AU

A development of the RECP method for the case of transition and rare e arth elements is suggested. New terms with projectors on the occupatio n numbers of d and f outermost shells respectively (which can be deter mined in SCF iterations) are added to the standard RECP operator and t he corresponding ''self-consistent'' RECP terms are generated for atom s Cu, Ag and Au. Significant improvement is achieved in reproduction o f atomic excitation energies as compared with the conventional shape-c onsistent RECP calculation.