PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE

Abstract

BERTHA is a 4-component relativistic molecular structure program based on relativistic Gaussian (G-spinor) basis sets which is intended to make affordable studies of atomic and molecular electronic structure, particularly of systems containing high-Z elements. This paper reviews some of the novel technical features embodied in the code, and assesses its current status, its potential and its prospects.