C.1 Q-Chem Text Input Summary

C.1.8 Keyword: $intracule

(June 30, 2021)

$intracule
       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). $end