molecular_calculations.gaussian_s

molecular_calculations.gaussian_s(r, contraction_coefficients, exponent_primitives, r0)

Returns the calculations for the gaussian s atomic orbital

Parameters:

• r (3d ndarray) – the volume on which the function is calculated

• contraction_coefficients (list) – the contraction coefficient

• exponent_primitives (list) – the exponential factor

• r0 (ndarray of length 3) – the center of the orbital

Returns:

s_orbital (ndarray same shape as r)