On latter's correction in the hartree-fock-slater method
β Scribed by I.M. Band; M.B. Trzhaskovskaya
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 147 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0375-9601
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
Hartree-Fock-Slater calculations, employing the Xtr exchange but 110 muffin-tin restrictions, NC reporte< for fcrrocene. The calculated ionization potentials and charge distribution arc compared with Hartree-Fock results and with experiment.
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