𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

✍ Scribed by Zhang, Linda Yu; Friesner, Richard A.; Murphy, Robert B.


Book ID
118264481
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
481 KB
Volume
107
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Near ab-initio methods for the calculati
✍ Roman Osman; Harel Weinstein πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 571 KB

Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t

On the calculation of ab initio quantum
✍ Jordi Mestres; Miquel SolΓ ; Miquel Duran; Ramon CarbΓ³ πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 702 KB

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