Similarity transformation of the ab initio density matrix
β Scribed by O. P. Singh; J. S. Yadav
- Book ID
- 104581785
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 410 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system
Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selected series of molecules with the same number of electrons. It is found that quantum molecular overlap self-similarity measures can be used to estimate the concentration of electronic charge in molecul