The accuracy of the systematic fragment approach to the estimation of molecular electronic energies is enhanced by a significantly improved treatment of nonbonded interactions between molecular fragments. Distributed electrostatic interactions, pairwise dispersion interactions, and many-body induction are evaluated from ab initio calculations of small molecular fragments. The accuracy of the complete approach is reported for a large sample of typical neutral organic molecules.

1.
W.
Li
and
S.
Li
,
J. Chem. Phys.
122
,
194109
(
2005
).
2.
D. G.
Fedorov
and
K.
Kitaura
,
J. Chem. Phys.
120
,
6832
(
2004
).
3.
D. G.
Fedorov
and
K.
Kitaura
,
J. Chem. Phys.
122
,
054108
(
2005
).
4.
K.
Babu
and
S. R.
Gadre
,
J. Comput. Chem.
24
,
484
(
2003
).
5.
W.
Yang
and
T. -S.
Lee
,
J. Chem. Phys.
103
,
5674
(
1995
).
6.
D. W.
Zhang
and
J. Z. H.
Zhang
,
J. Chem. Phys.
119
,
3599
(
2003
).
7.
Y.
Mei
,
C.
Ji
, and
J. Z. H.
Zhang
,
J. Chem. Phys.
125
,
094906
(
2006
).
8.
X. H.
Chen
,
D. W.
Zhang
, and
J. Z. H.
Zhang
,
J. Chem. Phys.
120
,
839
(
2004
).
9.
D.
Zhang
and
J.
Zhang
,
J. Theor. Comput. Chem.
3
,
43
(
2004
).
10.
V.
Deev
and
M. A.
Collins
,
J. Chem. Phys.
122
,
154102
(
2005
).
11.
M. A.
Collins
and
V. A.
Deev
,
J. Chem. Phys.
125
,
104104
(
2006
).
12.
R. P. A.
Bettens
and
A. M.
Lee
,
J. Phys. Chem. A
110
,
8777
(
2006
).
13.
V.
Ganesh
,
R. K.
Dongare
,
P.
Balanarayan
, and
S. R.
Gadre
,
J. Chem. Phys.
125
,
104109
(
2006
).
14.
K.
Babu
,
V.
Ganesh
,
S. R.
Gadre
, and
N. E.
Ghermani
,
Theor. Chem. Acc.
111
,
255
(
2004
).
15.
S.
Li
,
W.
Li
, and
T.
Fang
,
J. Am. Chem. Soc.
127
,
7215
(
2005
).
16.
W.
Li
,
S.
Li
, and
Y.
Jiang
,
J. Phys. Chem. A
111
,
2193
(
2007
).
17.
H. M.
Netzloff
and
M. A.
Collins
,
J. Chem. Phys.
127
,
134113
(
2007
).
18.
J. M.
Mullin
,
L. B.
Roskop
,
M. A.
Collins
, and
M. S.
Gordon
,
J. Phys. Chem. A
, in press (
2009
).
19.
I.
Adamovic
and
M. S.
Gordon
,
Mol. Phys.
103
,
379
(
2005
).
20.
L. V.
Slipchenko
and
M. S.
Gordon
,
J. Comput. Chem.
28
,
276
(
2007
).
21.
A.
Bondi
,
J. Phys. Chem.
68
,
441
(
1964
).
22.
A. J.
Stone
,
J. Chem. Theory Comput.
1
,
1128
(
2005
).
23.
A. J.
Stone
,
Chem. Phys. Lett.
83
,
233
(
1981
).
24.
A. J.
Stone
and
M.
Alderton
,
Mol. Phys.
56
,
1047
(
1985
).
25.
A. J.
Stone
,
The Theory of Intermolecular Forces
(
Clarendon
,
Oxford
,
1996
).
26.
27.
I. S.
Gradsteyn
and
I. M.
Ryzhik
,
Table of Integrals, Series, and Products
(
Academic
,
New York
,
1980
).
28.
R. D.
Amos
,
N. C.
Handy
,
P. J.
Knowles
,
J. E.
Rice
, and
A. J.
Stone
,
J. Phys. Chem.
89
,
2186
(
1985
).
29.
DALTON, a molecular electronic structure program, release 2.0,
2005
, see http://www.kjemi.uio.no/software/dalton/dalton.html.
30.
E. E.
Dahlke
and
D. G.
Truhlar
,
J. Chem. Theory Comput.
3
,
4653
(
2007
).
31.
See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3222639 for energetic and structural information for the sample of molecules.
32.
M. J.
Frisch
,
G. W.
Trucks
,
H. B.
Schlegel
 et al, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT,
2004
.

Supplementary Material

You do not currently have access to this content.