New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method

摘要

The generator coordinate Dirac-Fock (GCDF) method and the downhill simplex algorithm were applied to generate new adapted Gaussian basis sets for relativistic closed shell atoms from He (Z = 2) to Ba (Z = 56). These new basis sets have a size reduction of about 30% when compared to previous GCDF adapted basis sets, and are as compact as some corresponding nonrelativistic Gaussian basis sets. The truncation error is in a millihartree order of magnitude and the optimization scheme adopted here allowed the l(-) and l(+) relativistic symmetries to be different. (c) 2005 Wiley Periodicals, Inc.