Implementation of atomic basis set composed of 1s Gaussian and 1s Slater-type orbitals to carry out quantum mechanics molecular calculations
✍ Scribed by Cesco, J. C.; Denner, C. C.; Giubergia, G. O.; Rosso, A. E.; P�rez, J. E.; Ortiz, F. S.; Taurian, O. E.; Contreras, R. H.
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 185 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
A mixed atomic basis set formed with ls Slater-type orbitals and 1s floating spherical Gaussian orbitals is implemented. Evaluation of multicenter integrals is carried out using a method based on expansion of binary products of atomic basis functions in terms of a complete basis set, and a systematic analysis is performed. The proposed algorithm is very stable and furnishes fairly good results for total energy and geometry. An LCAO-SCF test calculation is carried out on LiH. The trends observed show that there are some combinations of mixed orbitals that are appropriate to describe the system.