Environmental effects on second order perturbation energy
✍ Scribed by O. Tapia; E. Poulain; F. Sussman
- Publisher
- Springer
- Year
- 1978
- Tongue
- English
- Weight
- 207 KB
- Volume
- 47
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
Starting from a SDCI calculation, the SD eigenvector is perturbed by all triply and quadruply excited determinants. EfGciency is promoted through direct CI techniques, however, some flexibility has been kept, making possible the use of various perturbational schemes (here: Epstein-Nesbet and MBller-
It is shown that the idezs SimïIar to these behïnd the ordinary gcometric approximation can be efficiently used to speed up the convergente of the coupled Hartree-Fock iterative procedure in the density matrix formalïsm. The formulation of the geometrïc approximation in the case of multiple perturba
## Abstract We consider the calculation of first‐order and second‐order atomic and molecular properties from approximate ground‐state wave‐functions by using variational procedures for solving the first‐ and second‐order perturbation equations. We evaluate the errors in the final results due to the