Usage
  • 26 views
  • 8 downloads

Well–Tempered Gaussian Basis Sets

  • Author(s) / Creator(s)
  • These basis sets were prepared using the new well-tempered formula introduced by S. Huzinaga and B. Miguel (Chem. Phys. Lett., 175 (1990) 289-291): ζ(N) = α ζ(N−k+1) = ζ(N−k+2) * β * [ 1+ γ (k/N)^δ ] , k = 2, ... ,N where α, β, γ, and δ are parameters (common for the radial functions of all angular symmetries) and N is the total number of exponential parameters generated by the formula. The parameters were optimized by minimizing the ground-state energy of an atom. The additional parameter of the well-tempered basis sets, that is, the pattern in which of the primitives are shared between the s-, p-, d-, and f-spaces, can be deduced from the Tables. The Tables are numbered by the atomic number; for the atoms for which more than one basis set was prepared, the Table number is appended with the running basis set index.

  • Date created
    2017-04-18
  • Subjects / Keywords
  • Type of Item
    Report
  • DOI
    https://doi.org/10.7939/R3J67981B
  • License
    Attribution-NonCommercial-NoDerivatives 4.0 International