Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

Ab initio effective core potentials (ECP’s) have been generated to replace the innermost core electron for third-row (K–Au), fourth-row (Rb–Ag), and fifth-row (Cs–Au) atoms. The outermost core orbitals—corresponding to the ns2np6 configuration for the three rows here—are not replaced by the ECP but ... View More