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basis-functions

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Implementation of two-electron repulsion integrals (ERIs) via Non-Uniform Fast Fourier Transform on adaptive Becke grids, Cartesian GTOs (s/p/d), FINUFFT Type-3, relative error 4.54e-6 vs 10% for uniform FFT, 23000x accuracy improvement with 114x fewer grid points, validated against Boys function.

  • Updated Mar 22, 2026
  • Python

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