Complete active space multicontiguration SCF (CAS SCF) followed by configuration interaction (CI) calculations are carried out on Si+ A number of geometries (tetrahedral, rhombus, square, linear, etc.) are considered. These calculations predict that the ground state is iAs (Drs) with an equilibrium
CAS SCF and contracted CI calculations on the HO3 radical
โ Scribed by Kirsten Broch Mathisen; Per E.M. Siegbahn
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 494 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inne
Complete active space MC SCF and restricted first-order CI calculations of low-lying states of Si, ('A,, 3Br, 'Br, 3B,, 'Bi, 3A2, 'A,) and potential energy surfaces of the 'A, and 3Br states are calculated. MRSDCI calculations are carried out for the 'A, and 'A\ (D3k) states. The ground state of Si,
The electroluc structure of the vanadyl 10" has been calculated m fields of monopoles and dipoles usmg RHF. CI pnd MC SCF methods. The MC SCF calculations use the complete active space formahsm The results show a strong pticipauon of the vanadium 3d orbllals m both o and \* bondmg The 3d populauon i