Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets

Abstract

The majority of research in ab initio quantum chemistry is performed on molecules containing light atoms, and indeed a large part of chemical research generally is concerned with such systems. Ab initio quantum chemical calculations are limited by the performance of computer hardware and software, and advances in these areas have increased the scope of quantum chemistry to the point where it is now possible to perform accurate calculations on systems containing the lighter transition metals. However, there are many important chemical processes involving heavy elements, and here another obstacle to accurate quantum chemical calculations presents itself — the increasing importance of relativistic effects with increasing atomic number.