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Well–Tempered Gaussian Basis Sets
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- Author(s) / Creator(s)
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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.
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- Date created
- 2017-04-18
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- Subjects / Keywords
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- Type of Item
- Report