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New aspects of dynamical damping in ab initio molecular SCF calculations

✍ Scribed by Michael Ramek; Harald P. Fritzer


Book ID
103503243
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
304 KB
Volume
6
Category
Article
ISSN
0097-8485

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πŸ“œ SIMILAR VOLUMES


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✍ U. Gelius; B. Roos; P. Siegbahn πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 496 KB

## Ab initio MO SCF calculations in a Gaussian basis for a number of molecules have been performed to study the chemical shift of sulphur Zp-electrons. Estimates of chemical shifts and comparison with experimental shifts are reported. Sulphur Bd-orbitals are shown to be importmt for the mzqgynitu

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4b~~oorb~~calcuLuonsonrhe~dlUonof~ound(?-~)stnreCHto~oundsrateC=H~ hasebeen cz.?edaufwzLhm the unrestricted Hartree-Fock framework (m&m al STO4G basis set) 4nalysls of the potential energy hypersurfxes shows that the as) mmetnc reaction path has no actwatlon energy while the symmetnc, least motion a