13.2 Intracules

13.2.5 Format for the $intracule Section

int_type 0 Compute P(u) only
1 Compute M(v) only
2 Compute W(u,v) only
3 Compute P(u), M(v) and W(u,v)
4 Compute P(u) and M(v)
5 Compute P(u) and W(u,v)
6 Compute M(v) and W(u,v)
u_points Number of points, start, end.
v_points Number of points, start, end.
moments 0–4 Order of moments to be computed (P(u) only).
derivs 0–4 order of derivatives to be computed (P(u) only).
accuracy n (10-n) specify accuracy of intracule interpolation table (P(u) only).

Example 13.1  Compute HF/STO-3G P(u), M(v) and W(u,v) for Ne, using Lebedev quadrature with 974 point grid.

   0  1

   METHOD      hf
   BASIS       sto-3g
   INTRACULE   true
   WIG_LEB     true
   WIG_GRID    974

   int_type   3
   u_points  10   0.0  10.0
   v_points   8   0.0   8.0
   moments    4
   derivs     4
   accuracy   8

Example 13.2  Compute HF/6-31G W(u,v) intracules for H2O using series summation up to n=25 and 30 terms in the series evaluations of jn(x) and in(x).

  Note only a few points are calculated in this sample

   0  1
   O   H1  r
   H2  O   r  H1  theta

   r = 1.1
   theta = 106

   METHOD         hf
   BASIS          6-31G
   INTRACULE      true
   WIG_MEM        true
   N_WIG_SERIES   25
   N_I_SERIES     40
   N_J_SERIES     50

   int_type   2
   u_points   2   0.0   15.0
   v_points   2   0.0   10.0