Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory
✍ Scribed by Peter Pulay; Svein Saebø
- Book ID
- 104791399
- Publisher
- Springer
- Year
- 1986
- Tongue
- English
- Weight
- 652 KB
- Volume
- 69
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
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
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