Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules
β 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
- DOI
- 10.1063/1.474406
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π SIMILAR VOLUMES
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
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