Relativistic Electronic Structure of Atoms and Molecules

Abstract

This chapter discusses the relativistic electronic structure of atoms and molecules. Relativistic atomic structure calculations have become the standard tool for a variety of atomic physics applications in 1992. On the other hand, ab initio relativistic molecular structure is still in its infancy, with most molecular studies based at present on the use of effective core potentials derived from atomic calculations. Groups involved in ab initio relativistic molecular calculations have mostly used extended kinetic balance by adding additional functions to the small component basis set relying on the variational process to satisfy approximately. The chapter explains that codes built to exploit strict kinetic balance avoid both problems and are economical Codes like GRASP continue to be used and their range of application expanded as new modules come into service.