Theoretica chimica acta

, Volume 42, Issue 3, pp 261–271 | Cite as

Determination of molecular properties by the method of moments

V. Criteria for “good” weight functions and application to correlated wave functions
  • Tamás Szondy
  • Ede Kapuy
Original Investigations
  • 29 Downloads

Abstract

Some precautions needed in the choice of weight functions when calculating wave functions by the method of moments are analysed. It appears that an important criterion for “good” weight functions is that the difference between the “total” and the “truncated” overlaps (both defined in the paper) be high.

The method of moments is applied to wave functions involving Hylleraas-type correlation factors using weight functions made up of products of single-particle orbitals. The aim of the calculations is partly to test the criteria for “good” weight functions, partly a preparation of more extended calculations of a similar type.

Key words

Method of moments 

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Copyright information

© Springer-Verlag 1976

Authors and Affiliations

  • Tamás Szondy
    • 1
  • Ede Kapuy
    • 2
  1. 1.Hungarian United Chemical WorksComputing CenterBudapest XIVHungary
  2. 2.Quantum Theory GroupThe Hungarian Academy of SciencesBudapest XIHungary

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