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The effect of uncertainty in the eigendata of the pure host lattice on greens-functions calculations

✍ Scribed by J.W. de Geus; O.L.J. Gijzeman

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
116 KB
Volume
25
Category
Article
ISSN
0038-1098

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πŸ“œ SIMILAR VOLUMES

Ab initio calculations on the effect of
Ab initio calculations on the effect of polarization functions on disiloxane
✍ Stelian Grigoras; Thomas H. Lane πŸ“‚ Article πŸ“… 1987 πŸ› John Wiley and Sons 🌐 English βš– 818 KB

The effect of polarization functions for ab initio molecular orbital calculations at the 3-21G\* level has been studied for disiloxane. Calculated molecular geometry, dipole moment, and the linearization barrier variation were analyzed for different uncontracted polarization functions. It was conclu