molecular_calculations.gaussian_f#

molecular_calculations.gaussian_f(r, contraction_coefficients, exponent_primitives, r0)#

Returns the calculations for the gaussian f 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:

  • f_zzz_zrr_orbital,

  • f_xzz_xrr_orbital,

  • f_yzz_yrr_orbital,

  • f_zxx_zyy_orbital,

  • f_xyz_orbital,

  • f_xxx_xyy_orbital,

  • f_yyy_xxy_orbital