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Subject: Gaussian basis sets

  • Well–Tempered Gaussian Basis Sets

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    2017-04-18

    Mariusz Klobukowski

    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...

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