✦ LIBER ✦

A second-quantization approach to the analytical evaluation of response properties for perturbation-dependent basis sets

✍ Scribed by Trygve U. Helgaker; Jan Almlöf

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 792 KB
Volume: 26
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560260211

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A numerically stable orbital connection

A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets

✍ Kenneth Ruud; Trygve Helgaker; Jeppe Olsen; Paul Jørgensen; Keld L. Bak 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 379 KB

It is demonstrated that calculations of second-order molecular properties using perturbation-dependent basis sets are most efficiently carried out using the natural connection.

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

Can STO basis sets do a good job in eval

Can STO basis sets do a good job in evaluating molecular electromagnetic properties? II: Second hyperpolarizability of H2O, CH4and NH3according to the TDHF theory

✍ U. T. Lamanna; C. Guidotti; N. Durante; G. P. Arrighini; S. Bruzzone 📂 Article 📅 2004 🏛 Springer 🌐 English ⚖ 235 KB