ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND-ROW AND 3RD-ROW TRANSITION-ELEMENTS - MOLECULAR TEST FOR AG2, AU2 AND RUH, OSH

Recently published nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials representing the M(Z-28)+ cores of the second row transition metal atoms and the M(Z-60)+ cores of the third row transition metal atoms have been tested in SCF, CI(SD) and CEPA1 calculations of the spectroscopic constants (R(e), D(e), and omega-e) of the ground states of the neutral and singly charged silver and gold dimers, and in state averaged CASSCF and multi-reference CI(SD) calculations of the spectroscopic constants (R(e), D(e), omega-e, mu-e, partial-mu/partial-R. Comparison is made with experimental and reliable theoretical data where available; in the case of the hydrides, additional calculations with pseudo-potentials published by other groups have been made for comparison.