Function gb_overlap_int1d¶
- Defined in File common.h
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 0n1
: angular momentum quantum number of primitive 1D shell 1pa
: gaussian centre 0pb
: gaussian centre 1gamma_inv
: \( \frac{1}{\alpha_1 + \alpha_2}\)