Basis set quality versus size II. Approximate GTO wave functions for second row transition metal atoms
✍ Scribed by Knut Faegri Jr.; Gil Biran
- Publisher
- John Wiley and Sons
- Year
- 1989
- Tongue
- English
- Weight
- 708 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Basis sets ranging in size from (16, 10, 7) to (20, 14,11) have been derived for the atoms Y-Cd. Separate sets represent the energy optimized wave functions for each of the s2dn, sldntl, and sodn+' configurations. The energies from the largest sets are within 3 mhartrees of the values obtained in numerical Hartree-Fock calculations. Reasonable Hartree-Fock s2d n-s Idn t 1 and s2d "-sod n t 2 excitation energies may be obtained either using the largest basis sets, or using d-orbitals optimized for the sodnt2 configurations. The basis sets are slightly unbalanced in favor of the s-functions and in disfavor of the d-functions, but various alternative basis sets may be derived by combining parts of the five parent sets. The convergence of radial expectation values is discussed.