Second-Order Møller−Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach
✍ Scribed by Cammi, Roberto; Mennucci, Benedetta; Tomasi, Jacopo
- Book ID
- 118145359
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 110 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
We extended the dynamic response theory in the Møller᎐Plesset Ž . Ž . perturbation theory MPPT based on the quasi-energy derivative QED method for closed-shell systems to that for open-shell systems. In this study we perform the Ž . calculations of frequency-dependent polarizabilities ␣ y; for nonde
## 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