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Recent Advances in the Theory of Chemical and Physical Systems pp 199–215Cite as

PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE

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Part of the book series: Progress in Theoretical Chemistry and Physics ((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.

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Author information

Authors and Affiliations

  1. Mathematical Institute, 24/29 St. Giles, Oxford, OX1 3LB, U.K.

    I. P. GRANT

  2. School of Physics, University of Melbourne, Victoria, 3010, Australia

    H. M. QUINEY

Authors
  1. I. P. GRANT
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  2. H. M. QUINEY
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Editor information

Editors and Affiliations

  1. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    JEAN-PIERRE JULIEN

  2. Laboratoire de Chimie Physique, CNRS and UPMC, Paris, France

    JEAN MARUANI

  3. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    DIDIER MAYOU

  4. Rutherford Appleton Laboratory, Oxfordshire, U.K.

    STEPHEN WILSON

  5. Instituto de Matemáticas y Física Fundamental, CSIC, Madrid, Spain

    GERARDO DELGADO-BARRIO

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© 2006 Springer

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GRANT, I., QUINEY, H. (2006). PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE. In: JULIEN, JP., MARUANI, J., MAYOU, D., WILSON, S., DELGADO-BARRIO, G. (eds) Recent Advances in the Theory of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 15. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4528-X_9

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