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.
REFERENCES
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.
26.
K. T.
Tang
, Phys. Rev.
177
, 108
(1969
).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.
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
.© 2009 American Institute of Physics.
2009
American Institute of Physics
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