Multireference Møller–Plesset perturbation theory with non-canonical and non-orthogonal orbitals
✍ Scribed by James P. Finley; Kimihiko Hirao
- Book ID
- 108312044
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 87 KB
- Volume
- 328
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Multireference perturbation theory is examined in connection with the two partitions in the Merller-Plesset and Epstein-Nesbet schemes. The implementation of an efficient diagrammatic technique is described and two examples of application (diazene and the Cr, molecule), involving large variational s
The two-component Hartree-Fock method using relativistic effective core potentials (RECP) is extended to include electron correlations by second-order Moller-Plesset perturbation theory (MPZ). The present method simultaneously treats electron correlation and all the relativistic effects in REP inclu