Using partial fraction formulas to sum some slowly convergent series analytically for molecular integral calculations

ABSTRACT

Two sets of rational expressions, needed for quantum chemical calculations, have been constructed by mechanical application of partial fraction and polynomial operations on a CYBER 205. The algorithms were coded in FORTRAN, using simple array manipulation. The results suggest extensions that could be tackled with general algebraic manipulation programs.

REFERENCES

• 1: Barnett, M. P., Evaluation of Molecular Integrals by the ζ-Function Method, in Alder, B., ed., Methods of Computational Physics, volume II, 95--153, Academic Press, New York, 1963.
• 2: Barnett, M. P., Improved Convergence of ζ-Function Computation of Molecular Integrals - Basic Principle, in course of publication.

INDEX TERMS

Primary Classification:
  I. Computing Methodologies
  I.1 SYMBOLIC AND ALGEBRAIC MANIPULATION
      I.1.3 Languages and Systems
          Subjects: Special-purpose algebraic systems

Additional Classification:
  G. Mathematics of Computing
  G.1 NUMERICAL ANALYSIS
      G.1.7 Ordinary Differential Equations
          Subjects: Convergence and stability

General Terms:
Algorithms, Design