Slater type orbital (STO) basis sets for the atoms Sc-Zn have been derived using a technique based on the distance between subspaces. The accuracy for several properties of these basis sets has been tested. Basis sets studied are of both single-and double-zeta sizes, although this technique can be g
Analytic SCF wave functions for transition-metal atoms
β Scribed by S. Huzinaga
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 171 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Anfklytic self-consistent field wave functions have been obhined for the t~it~o~-me~ stcuns in tbeir ground-state configurstions. The atomic orbit& &we bean expanded in terms of linear combinations of orbit.& from basis sets of 10 and IS Hater-type functions.
π SIMILAR VOLUMES
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 nu
The study shows how the formalism induced by the minimum mean deviation from statistical equilibrium may be effectively applied to more complex atoms to obtain trial wave functions compatible with a shell picture of the atom. The objective is not only to recover the experimental value of the ground-
xpressions are derived for matrix elements of Et he Hamiltonian operator for spin-coupled wave functions in molecular systems having an even number of electrons. Orthogonality of spatial orbitals is not assumed, and the coupling scheme can be specified at will. Relations to other methods are noted b