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. 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 VIII.

Averageda Root Mean Square Deviation (rmsd) in Electrostatic Potential Surroundingb a Molecule

Model Averaged rmsd Error
(10−2 e/Å)d 		Percent Errorc (%)
ChelpG 0.262 4.89
HD (lmax = 0) 1.082 20.22
HD (lmax = 1) 0.284 5.31
HD (lmax = 2) 0.0761 1.42
HD (lmax = 3) 0.0222 0.42
HD (lmax = 4) 0.0184 0.34
HD-I (lmax = 0) 0.530 9.90
HD-I (lmax = 1) 0.167 3.12
HD-I (lmax = 2) 0.0702 1.31
HD-I (lmax = 3) 0.0170 0.32
HD-I (lmax = 4) 0.0086 0.16
<|V|> = 5.35 (10−2 e/Å)
a

The rmsd errors are averaged over 24 molecules listed in Table III.

b

The surface surrounding the molecule is defined as the volume in which the ab initio electron density ρ(r) (e/Å3) satisfies 10−4 ≥ ρ(r) ≥ 10−5.

c

1 e/Å = 0.5291772083 au

d

The percent error is defined as rmsd /<|V|>.