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From a partial to the complete crystal structure. III. A new procedure and its applications

โœ Scribed by Burla, M. C. ;Cascarano, G. ;Fares, V. ;Giacovazzo, C. ;Polidori, G. ;Spagna, R.


Book ID
114513291
Publisher
International Union of Crystallography
Year
1989
Tongue
English
Weight
661 KB
Volume
45
Category
Article
ISSN
0108-7673

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A new SCF procedure and its applications
โœ I. H. Hillier; V. R. Saunders ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 675 KB

## Abstract __Ab initio__ calculations using a small Gaussian basis set, including 3__d__ orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO~3~F^+^ and SO~3~F^โˆ’^. A new SCF procedure is described and applied to the open shell cases discussed here