GENERALIZED EFFECTIVE-CORE-POTENTIAL METHOD - POTENTIALS FOR THE ATOMS XE, PD, AND AG

A scheme of generation of the generalized effective-core potential (ge neralized ECP) is described. Both valence and outermost core pseudo-or bitals are included in the generalized ECP construction scheme. Effect ive potentials have been generated for the atoms Xe, Pd, and Ag. The p otentials and pseudo-orbitals are presented as linear combinations of Gaussians. Significant improvement (about 10 times) as compared with t he standard ECP approach for reproduction of transition energies from all-electron calculations is demonstrated for transitions between the states with different configuration structures.