Skip to main content
. Author manuscript; available in PMC: 2013 Feb 1.
Published in final edited form as: Comput Phys Commun. 2012 Feb 1;183(2):390–397. doi: 10.1016/j.cpc.2011.10.003

Table VI.

Molecular Octupole Momenta (DÅ2) of hydrogen fluoride oriented along the z-axis calculated by HD-I atomic charges (lmax = 0), HD-I atomic charges + dipoles (lmax = 1), and HD-I atomic charges + dipoles + quadrupoles (lmax = 2), and HD-I atomic charges + dipoles + quadrupoles + octupoles (lmax = 3).

XXZ YYZ ZZZ rmsd
lmax = 0 0.6979 0.6979 −1.3957 0.023
lmax = 1 0.8917 0.8917 −1.7833 0.127
lmax = 2 0.8949 0.8949 −1.7899 0.129
lmax = 3 0.7279 0.7279 −1.4558 0.000
QM 0.7279 0.7279 −1.4558
a

B3LYP/aug-cc-pVTZ