Basis functions for electronic structure calculations on spheres.

  title={Basis functions for electronic structure calculations on spheres.},
  author={Peter M. W. Gill and Pierre-François Loos and Davids Agboola},
  journal={The Journal of chemical physics},
  volume={141 24},
We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spherical harmonics when the electrons are strongly localized. 

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