level 
weights 
R 
L_{max} 
B_{S} (Å) 
B_{P} (Å) 


1 
Savin 
16 
13 
 
 
1040 
5.3´ 10^{–4} 
2 
Savin 
32 
19 
 
 
3414 
1.3´ 10^{–4} 
3 
Becke 
41 
31 
6 
6 
9512 
1.3´ 10^{–5} 
4 
Becke 
52 
52 
9 
9 
34586 
1.3´ 10^{–6} 
Table 2  Values of internal variables for each level of accuracy in the total energy and DFT matrix element integrations (computational parameters 1 and 2). The weights column denotes whether Savin or Becke weights are used in the atomic partitioning, R is the number of points used in the radial integration, L_{max} is the maximum degree of angular polynomial that may be exactly integrated, B_{S} and B_{P} are the cutoff radii for sums and products of Becke weights respectively. is the number of grid points per atom and is the relative error in the integrated charge, both averaged in the mean over the eighteen test systems.