Theoretica chimica acta

, Volume 92, Issue 3, pp 149–181

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

III. First row transition metal atoms
  • Rosendo Pou-Amérigo
  • Manuela Merchán
  • Ignacio Nebot-Gil
  • Per-Olof Widmark
  • Björn O. Roos
Article

DOI: 10.1007/BF01114922

Cite this article as:
Pou-Amérigo, R., Merchán, M., Nebot-Gil, I. et al. Theoret. Chim. Acta (1995) 92: 149. doi:10.1007/BF01114922

Abstract

Generally contracted basis sets for the first row transition metal atoms Sc-Zn have been constructed using the atomic natural orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANOs are constructed by averaging over the three electronic configurationsdn,dn−1s, anddn−2s2 for the neutral atom as well as the ground state for the cation and the ground state atom in an external electric field. The primitive sets are 21s15p10d6f4g. Contraction to 6s5p4d3f2g yields results that are virtually identical to those obtained with the corresponding uncontracted basis sets for the atomic properties, which they have been designed to reproduce. Slightly larger deviations are obtained with the 5s4p3d2f1g for the polarizability, while energetic properties still have only small errors. The design objective has been to describe the ionization potential, the polarizability and the valence spectrum as accurately as possible. The result is a set of well-balanced basis sets for molecular calculations, which can be used together with basis sets of the same quality for the first and second row atoms.

Key words

Basis sets Atomic natural orbitals General contraction 

Copyright information

© Springer-Verlag 1995

Authors and Affiliations

  • Rosendo Pou-Amérigo
    • 1
  • Manuela Merchán
    • 1
  • Ignacio Nebot-Gil
    • 1
  • Per-Olof Widmark
    • 2
  • Björn O. Roos
    • 3
  1. 1.Departamento de Quimica FisicaUniversitat de ValènciaValènciaSpain
  2. 2.IBM SwedenMalmöSweden
  3. 3.Department of Theoretical ChemistryChemical CentreLundSweden