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Valence-electron-only calculations of electronic structure

✍ Scribed by M Kleiner; R McWeeny

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
361 KB
Volume
19
Category
Article
ISSN
0009-2614

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✦ Synopsis

The method of pseudopotentials is re-esamined using the brn and McWeeny formulation, and used in valenceelectron-only (VEO) alculationt on the molecules formaldehyde and sodium chloride. The valence electron distribution snd energy levels ~2 in good apccment with those obtained from more complete calculations. The computational effort involved is relatively small.

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Ab initio valence-electron-only calculat
Ab initio valence-electron-only calculations on molecules: Test application to NaCl
✍ S.C. Leasure; T.P. Martin; G.G. Balint-Kurti πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 561 KB

## X new method for perfonntig valence-electron calculations is applied for the fii time to n molecular s)-stem. The method contains no adjustable parameters and in the limit of a larse basis set converges on the all-electron frozencore results.