Describe the Testing Issue
This is a supplementary test to issue #2958.
Due to numerical divergence in the current calculation of two-center integrals, we suspect that this may be related to the accuracy of the underlying mathematical functions involved and the accuracy of the machine. In addition to
- Sphere Bessel Function of the First Kind
- Sphere harmonics
- Cubic Spline Interpolation
- Polynomial Interpolation
- Simpson Integral.
additional add:gaunt/real gaunt Coefficients function tests.