Computational Chemistry in Industry: A Parallel Direct SCF

  • Stefan Brode
Conference paper

Abstract

Recent sucessful applications of quantum mechanical SCF-MO calculations at BASF AG show the increasing importance of this method for industrial research and development. However, there Ls a need for improved performance for ab initio SCF calculations. The concepts for a parallel implementation of an ab initio SCF-program are discussed and the expected performance for a cluster of workstations is estimated.

Keywords

Zeolite Amide Diesel Oligomer Alanine 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1991

Authors and Affiliations

  • Stefan Brode
    • 1
  1. 1.Zentrale Informatik TechnologieBASF AGLudwigshafen/RheinGermany

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