New aspects of dynamical damping in ab initio molecular SCF calculations
β 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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π SIMILAR VOLUMES
## 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
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