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Published in:
2006 | OriginalPaper | Chapter
PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE
Authors : I. P. GRANT, H. M. QUINEY
Published in: Recent Advances in the Theory of Chemical and Physical Systems
Publisher: Springer Netherlands
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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.