The calculation of one-electron properties using the pseudopotential Hartree-Fock-Slater LCAO method
β Scribed by W. Ravenek; F.M.M. Geurts
- Book ID
- 107942028
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 912 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
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
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