Isotropic and anisotropic hypertlne splitting constants have been calculated for the \*2 states of BeH, MgH, CN, and CP. All wavefunctions were calculated numerically using our partial-wave procedure. Spin polarization has been introduced with selected single excitations from the restricted Hartree-
Developments in the calculation of electronic wavefunctions for molecules: MCSCF, CI, and numerical SCF for molecules
โ Scribed by Juergen Hinze; Fak. F. Chemie
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 909 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ 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
The connection between the correlation coefficients previously discussed by Kutzelnigg. de1 Re and Berthier and the correlation factors introduced by McWeeny is determined. The correlation coefficients are then discussed for some special cases. It is show that for atoms in S-states the angular corre