On the calculation of multiplet energies by the hartree-fock-slater method
β Scribed by Tom Ziegler; Arvi Rauk; Evert J. Baerends
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 458 KB
- Volume
- 43
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method far the three small diatomic molecules N2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference m
The fist-prinaples numcrad dlscretc varIaflona1 method was employed to study the electrontc structure olCuz, using the So appro\tm;ll~on for the exchange tntetactlon. Oneelectron eigenvahtes and ionization potentnls are given. Results are dacussed tn the framework of the appro\imatlons used, and com