## Abstract In this article, we advance the foundations of a strategy to develop a molecular mechanics method based not on classical mechanics and force fields but entirely on quantum mechanics and localized electronβpair orbitals, which we call quantum molecular mechanics (QMM). Accordingly, we in
A fast CI method for closed shells
β Scribed by G.L. Bendazzoli; G. Fano; F. Ortolani
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 402 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
A varktional method for closed shells derived from MBPT is proposed. The method consists in the diagormIizdion of the hxxziltoti in the subspscc generated by the HFground state I&& andfi(Ho) Vresl&HF) (i= l,&.. m) where Ho is the ZfF hmikonian, V,, is tie residual potentkl md fief;: are arbitrary functions. Test calculations performed on Hz0
π SIMILAR VOLUMES
A recznt theory for intermoleculx interxtions is modified by the exclusion of a "self-exchange" contribution and the inclusion of dispersive interactions. Improved agreement Mth experimental measurements of rare gas interaction potentials is obtained.