An unconventional scf method for calculations on large molecules
✍ Scribed by Dieter Cremer; JüRgen Gauss
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 691 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A multi-configuration scl\_f-consistent field wavefunction is reported for ammonia The correlation energy nssociated with a 51 configurations wavefunction is 0.071 au nnd is analyzed in terms of various contributions.
A simple electronegativity method is used to calculate atomic charges for molecules of interest to biochemistry. These include purines, pyrimidines, and amino acids. Results are compared to those obtained from other theoretical methods (ab initio and semiempirical) as well as to nuclear magnetic res
An efficierit method of hkndlioglargc scale confguation interaction calculations is developed and-applied to the : fi2O.moiewIe as a test casti: The method, which is based upon matrix partitioning, is shown to be &pable of calculating "2 'Bt s~ctrum of H20 to ti accuracy level of 0.1 eV for each sta
Modifications are made to a previously developed scheme for calculating atomic charge which uses orbital electronegativity and which requires minimal calculational effort. The introduced changes are a result of deficiencies noted in the earlier method which were due to an inadequate accounting of ef