gaint.mcmurchie_davidson.hermite_coulomb module

gaint.mcmurchie_davidson.hermite_coulomb.R3d(t, u, v, n, p, PCx, PCy, PCz, RPC)

Returns the Coulomb auxiliary Hermite integrals

Parameters:

• t (int) – order of Coulomb Hermite derivative in x,y,z

• u (int) – order of Coulomb Hermite derivative in x,y,z

• v (int) – order of Coulomb Hermite derivative in x,y,z

• n (int) – order of Boys function

• PCx – Cartesian vector distance between Gaussian composite center P and nuclear center C

• y – Cartesian vector distance between Gaussian composite center P and nuclear center C

• z – Cartesian vector distance between Gaussian composite center P and nuclear center C

• RPC (float) – Distance between P and C

Returns:

result – Hermite integral.

Return type:

float