Generalized Møller−Plesset Partitioning in Multiconfiguration Perturbation Theory
✍ Scribed by Kobayashi, Masato; Szabados, Ágnes; Nakai, Hiromi; Surján, Péter R.
- Book ID
- 118210196
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 402 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1549-9618
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📜 SIMILAR VOLUMES
A state-selective (intermediate Hamiltonian) formulation of the recently proposed multi-partitioning M~ller-Plesset perturbation theory is presented. The novel approach offers the possibility to combine the decontracted treatment of the reference space parts of wavefunctions with numerical stability
As a formulation for calculating the dynamic polarizabilities and hyperpolarizabilities, two different types of the time-dependent Møller᎐Plesset Ž . perturbation theory MPPT are presented: the MPPT in the quasienergy derivative Ž . Ž . method QED᎐MPPT and the MPPT in the energylike derivative metho
## Abstract Based on a partitioning of the total correlation energy into contributions from parallel‐ and antiparallel‐spin pairs of electrons, a modified third‐order Møller–Plesset (MP) perturbation theory is developed. The method, termed SCS–MP3 (SCS for spin‐component‐scaled) continues previous