## Abstract The three‐body energy expansion in the fragment molecular orbital method (FMO) was applied to the 2nd order Møller–Plesset theory (MP2). The accuracy of both the two and three‐body expansions was determined for water clusters, alanine __n__‐mers (α‐helices and β‐strands) and one synthet
Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method
✍ Scribed by Michio Katouda
- Book ID
- 105886740
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 153 KB
- Volume
- 130
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## 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
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