A numerical Hartree-Fock program for diatomic molecules
β Scribed by Jacek Kobus; Leif Laaksonen; Dage Sundholm
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 752 KB
- Volume
- 98
- Category
- Article
- ISSN
- 0010-4655
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π SIMILAR VOLUMES
## Nature of physical problem PROJ calculates energies of the rotational band generated by a nuclear wavefunction ' 1M which is an eigenstate of.12 with the eigenvalue M. DM may be obtained by using program HARFOCK [1].The two-body interaction must be a sum of two gaussian potentials with arbitrar
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