𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations

✍ Scribed by Schütz, Martin; Werner, Hans-Joachim; Lindh, Roland; Manby, Frederick R.

Book ID
118070397
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
471 KB
Volume
121
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculation of weakly polar interaction
Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theory
✍ József Csontos; Nicholas Y. Palermo; Richard F. Murphy; Sándor Lovas 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 342 KB 👁 1 views

## Abstract The interaction energies of ubiquitous weakly polar interactions in proteins are comparable with those of hydrogen bonds, consequently, they stabilize local, secondary, and tertiary structures. However, the most widely‐used density functionals fail to describe the weakly polar interacti

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 👁 2 views

## 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