A new program for CI calculations in molecules
β Scribed by Sten Rettrap; C. R. Sarma
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 194 KB
- Volume
- 46
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The efficiency of modified virtual orbitals (MVO) of ionic type and of approximate orthogonalized natural orbitals (ONO) in the CI-SD calculations was studied for 0, and SO, molecules and compared with the commonly used canonical virtual orbitals (CVOs). The systems studied represent a class of elec
Although the qualitative concept of partial charges of atoms in molecules is widely accepted and used among chemists, the assignment of quantitative values is met with difficulties. Experimental methods give only indirect access to atomic charges and different interpretations might result in varying