molecular_calculations.gaussian_g#

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

Returns the calculations for the gaussian g 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:

  • g_zzzz_orbital,

  • g_zzzx_orbital,

  • g_zzzy_orbital,

  • g_zz_xx_yy_orbital,

  • g_zzxy_orbital,

  • g_zxxx_orbital,

  • g_zyyy_orbital,

  • g_xxxx_yyyy_orbital,

  • g_xy_xx_yy_orbital