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Basis set quality versus size II. Approximate GTO wave functions for second row transition metal atoms

1989; Wiley; Volume: 10; Issue: 4 Linguagem: Inglês

10.1002/jcc.540100407

1096-987X

Knut Fægri, Gil Biran,

Nuclear physics research studies

Abstract 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 s 2 d n , s 1 d n+1 , and s 0 d n+2 configurations. The energies from the largest sets are within 3 mhartrees of the values obtained in numerical Hartree–Fock calculations. Reasonable Hartree–Fock s 2 d n – s 1 d n+1 and s 2 d n – s 0 d n+2 excitation energies may be obtained either using the largest basis sets, or using d ‐orbitals optimized for the s 0 d n+2 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.