molecular_calculations.gaussian_p

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

Returns the calculations for the gaussian p atomic orbital The order of the orbitals follows the molden format

Parameters:

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

• contraction_coefficients (list) – the contraction coefficients

• exponent_primitives (list) – the exponential factors

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

Returns:

• p_x_orbital,

• p_y_orbital,

• p_z_orbital