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Approximate equations of state for solids from limited data sets

✍ Scribed by W.B. Holzapfel

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
678 KB
Volume
55
Category
Article
ISSN
0022-3697

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πŸ“œ SIMILAR VOLUMES

Thermochemical data from ab initio calcu
Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree–Fock limit energies
✍ Dieter Cremer πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 970 KB

## Abstract A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the Hartree–Fock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an