The Linear Response Function. - Vrije Universiteit Brussel

H 2 OPresent methodO H1 H2O -1.76H 10.88 -0.93H 20.88 0.05 -0.93Previous methodO H1 H2O -3.77H 11.88 -1.39H 21.88 -0.49 -1.39Y= 1.98x + 0.05 R 2 = 0.96 Slope ∼ 2For other simple molecules (NH 3 , CO, HCN, NNO) always a high correlation coefficientis obtained with a very small intercept; the slope varies between 1 and 2.Intramolecular comparisons are similar between two approaches; for intermolecularsequencies the transition to s(r,r’) might be advisable comparable with the swithfrom f(r) to s(r).N. Sablon, P.W. Ayers, F. De Proft, P. Geerlings, J. Chem. Theor. Comp. 6, 3671, 2010Pag.6-1-2012 21