USP - Universidade de São Paulo
Universidade de São Paulo

Relativistic Adapted Gaussian Basis Sets (RAGBSs)

The following files show the exponents and the spinor coefficients obtained in atomic calculations with two finite nucleus models: 1) the uniform sphere model and 2) the Gaussian model. These coefficients can be readily used in the general contraction scheme. Every electronic configuration investigated is present in these files. Polarization and other additional functions will be available soon. For more details and citation see the following reference.

* 8s (H-He)
* 14s (Li-Be)
* 14s9p (B-Ne)
* 18s9p (Na-Mg)
* 18s13p (Al-Ar)
* 21s13p (K-Ca)
* 21s13p10d (Sc-Zn)
* 21s17p10d (Ga-Kr)
* 25s17p10d (Rb-Sr)
* 25s17p13d (Y-Cd)
* 25s21p13d (In-Xe)
* 30s21p13d (Cs-Ba)
* 30s21p13(15)d11f (La-Yb)
* 30s22p17d11f (Lu-Hg)
* 30s27p17d11f (Tl-Rn)
* 33s27p17d11f (Fr-Ra)
33s27p17(19)d14(11)f (Ac-No)
33s27p19d14f (Lr-Cn)
33s30p19d14f (Uut-Uuo)

References:

[1] R. L. A. Haiduke, A. B. F. da Silva; J. Comput. Chem. (2006) 27, 61-71.
[2] R. L. A. Haiduke, A. B. F. da Silva; J. Comput. Chem. (2006) 27, 1970-1979.
[3] T. Q. Teodoro, R. L. A. Haiduke; J. Comput. Chem. (2013) 34, 2372-2379.