General biorthogonal projected bases as applied to second-order Mo̸ller-Plesset perturbation theory
✍ Scribed by Weijo, Ville; Manninen, Pekka; Jo̸rgensen, Poul; Christiansen, Ove; Olsen, Jeppe
- Book ID
- 118145442
- Publisher
- American Institute of Physics
- Year
- 2007
- Tongue
- English
- Weight
- 626 KB
- Volume
- 127
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
Moller-Plesset perturbation theory is developed to second order for a selection of Kramers-restricted Dirac-Hartree-Fock closed-and open-shell reference wavefunctions. The open-shell wavefunctions considered are limited to those with no more than two electrons in open shells, but include the case of
The complete active space spin-free state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) based on the Rayleigh-Schrödinger expansion has proved to be very successful in describing electronic states of model and real molecular systems with predictive accuracy. The SS-MRMPPT me
## Abstract We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory (RI‐MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associat