Relating static shifts in the ESR spectra of a nitroxide radical in solution to second order perturbation theory

An improved algorithm for analytical gra

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

✍ Robert A. Distasio JR.; Ryan P. Steele; Young Min Rhee; Yihan Shao; Martin Head- 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 391 KB

## 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