Implement Baker–Andzelm–Scheiner–Delley radial grids

wavefunction91 / IntegratorXX

Reusable DFT Grids for the Masses

BSD 3-Clause "New" or "Revised" License

13 stars 9 forks source link

Open susilehtola opened 1 year ago

susilehtola commented 1 year ago

Baker, Andzelm, Scheiner, and Delley describe a radial grid in eq (12) of J. Chem. Phys. 101, 8894 (1994), which is not currently available.

susilehtola commented 1 year ago

Equation (12d) looks suspiciously like midpoint quadrature. This scheme might also benefit a lot from Chebyshev quadrature.

The interesting part about this scheme is that it has a constant upper limit, defaulting to 12 bohr...