Two‐Center Two‐Electron Spin‐Spin and Spin‐Orbit Hybrid Integrals
✍ Scribed by Matcha, Robert L.; Malli, Gulzari; Milleur, Mac B.
- Book ID
- 121242388
- Publisher
- American Institute of Physics
- Year
- 1972
- Tongue
- English
- Weight
- 393 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract General formulas are obtained for evaluating a basic type of one‐center two‐electron integral which arises in the computation of expectation values of spin‐spin and spin‐orbit operators over explicitly correlated wave functions. The correlation terms are assumed to be in the form of pro
Methods for the computation of one-and two-electron spin-orbit integrals over Gaussian-type basis functions are presented. We show that existing nuclear-attraction and electron-repulsion integral codes can be readily adapted for the efficient evaluation of spin-orbit integrals; in particular, one ca