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Well–Tempered Gaussian Basis Sets Open Access

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Author or creator
Mariusz Klobukowski
Additional contributors
Subject/Keyword
computational chemistry
Gaussian basis sets
well-tempered Gaussian basis sets
Type of item
Report
Language
English
Place
Time
Description
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
Tue 18 Apr 2017 12:08:23 MDT
DOI
doi:10.7939/R3J67981B
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Attribution-NonCommercial-NoDerivs 4.0 International
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