Function gb_overlap_int1d

Function Documentation

double gb_overlap_int1d(long n0, long n1, double pa, double pb, double gamma_inv)

Gaussian basis overlap integral (1D)

\[ \sum_{k}^{(n0+n1)/2}f_{2k}(n_{0},n_{1},pa,pb)\frac{(2k-1)!!}{(2\gamma)^{k}} \]

See eqn 2.12 in Taketa et al. (1966)

Parameters
  • n0: angular momentum quantum number of primitive 1D shell 0
  • n1: angular momentum quantum number of primitive 1D shell 1
  • pa: gaussian centre 0
  • pb: gaussian centre 1
  • gamma_inv: \( \frac{1}{\alpha_1 + \alpha_2}\)