✦ LIBER ✦
Extension of SCF and DFT versions of chemical Hamiltonian approach toN interacting subsystems and an algorithm for their efficient implementation
✍ Scribed by Paizs, B�la; Suhai, S�ndor
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 163 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
We extended Mayer's chemical Hamiltonian approach methods to N interacting subsystems at the self-consistent field and density functional levels of theory and discussed an efficient algorithm for the implementation. As an example, Ž . Ž . the energetics of linear HF chains n varies from 2 to 8 were calculated. n