gaint.mcmurchie_davidson.expansion_coefficient module

gaint.mcmurchie_davidson.expansion_coefficient.E1d(i, j, t, A, B, a, b)[source]

Recursive definition of Hermite Gaussian coefficients.

Parameters:

  • a (float) – Primitive Cartesian Gaussian exponent.

  • b (float) – Primitive Cartesian Gaussian exponent.

  • i (int) – Angular momentum quantum number.

  • j (int) – Angular momentum quantum number.

  • t (int) – Number nodes in Hermite Gaussian.

  • A (float) – 1-dimensional coordinate.

  • B (float) – 1-dimensional coordinate.

Returns:

result – The non-normalizecd overlap interals in one dimension.

Return type:

float