Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to
โฆ LIBER โฆ
The electronic structures of HCP and FCP: A comparison of the results of SCF calculations with several different basis sets, and the inclusion of electron correlation
โ Scribed by Colin Thomson; Peter Ellam
- Publisher
- Springer
- Year
- 1982
- Tongue
- English
- Weight
- 269 KB
- Volume
- 62
- Category
- Article
- ISSN
- 1432-2234
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