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
A structural ab initio study of the T1 triplet state of acetaldehyde. The effects of electron correlation and additional functions in the basis set
✍ Scribed by Camelia Muñoz-Caro; Alfonso Niñoa; David C. Moule
- Book ID
- 113258118
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 734 KB
- Volume
- 315
- Category
- Article
- ISSN
- 0166-1280
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