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PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE

  • I. P. GRANT
  • H. M. QUINEY
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 15)

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.

Keywords

Interaction Integral Molecular Electronic Structure Dirac Spectrum Relativistic Density Functional Theory Total Angular Momentum Quantum Number 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer 2006

Authors and Affiliations

  • I. P. GRANT
    • 1
  • H. M. QUINEY
    • 2
  1. 1.Mathematical InstituteOxfordU.K.
  2. 2.School of PhysicsUniversity of MelbourneVictoriaAustralia

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