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An application of perturbation theory ideas in configuration interaction calculations

✍ Scribed by Z. Gershgorn; I. Shavitt

Publisher
John Wiley and Sons
Year
1968
Tongue
English
Weight
507 KB
Volume
2
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

Application of perturbation theory in la
Application of perturbation theory in large configuration interaction calculations
✍ P.J. Fortune; Bruce J. Rosenberg πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 513 KB

## Ray!aigh-Schrijdinger Perturbation theory has been applied through fifth order in the energy, to the problem of estimating the rodts of the secular equation in large configuration interaction calculations. The NO:, 03 and Hz0 molecules are used as test uses, wit% accuracy as good as O.Gl eV, wi

Application of perturbation theory to th
Application of perturbation theory to the limitation of the extent of the configuration interaction
✍ F. Fratev; G. Hiebaum; A. Gochev πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 313 KB

A method for the limitation of the extent of the configuration interaction is described, giving results which are practically equal to those obtained by taking into account all contigurations. This approach provides the principal possibility for the most csnct calculation through configuration inter

Calculation of hyperfine coupling consta
Calculation of hyperfine coupling constants using second order double perturbation theory and the configuration interaction method
✍ B. Burton; T.A. Claxton; Y. Ellinger πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 354 KB

First and second order double perturbation theory using the Epstein-Nesbet partition was used to calculate hyperfine coupling constants for H 2NO. The results are compared with configuration interaction calculations with all single, double and some triple excitations.