13.2 Intracules 13.2.4 Intracule Job Control 13.3 Molecular Junctions

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.

$molecule
   0  1
   Ne
$end

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

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

Example 13.2 Compute HF/6-31G $W(u,v)$ intracules for H ${}_{2}$ O using series summation up to $n$ =25 and 30 terms in the series evaluations of $j_{n}(x)$ and $i_{n}(x)$ .

$comment
  Note only a few points are calculated in this sample
$end

$molecule
   0  1
   H1
   O   H1  r
   H2  O   r  H1  theta

   r = 1.1
   theta = 106
$end

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

$intracule
   int_type   2
   u_points   2   0.0   15.0
   v_points   2   0.0   10.0
$end

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13.2.5 Format for the $intracule Section