It is investigated to which extent the effect of intramolecular electron correlation on intermolecular first-order Coulomb and exchange energies can be accounted for when solely the reference determinant of the Brueckner coupled-cluster-doubles scheme is used to construct the charge density and the density matrices of the monomers. Considering the dimers NeAr, NeHF, ArHF, and the Brueckner orbital approximation in general is found to improve considerably upon the results of the Hartree–Fock determinant.
REFERENCES
1.
B.
Jeziorski
, R.
Moszynski
, and K.
Szalewicz
, Chem. Rev.
94
, 1887
(1994
).2.
B. Jeziorski, R. Moszynski, A. Ratkiewicz, S. Rybak, K. Szalewicz, and H. L. Williams, in Methods and Techniques in Computational Chemistry: METECC-94 Vol. B, edited by E. Clementi (STEF, Cagliari, 1993)
3.
T. G.
Heijmen
, T.
Korona
, R.
Moszynski
, P. E. S.
Wormer
, and A.
van der Avoird
, J. Chem. Phys.
107
, 902
(1997
).4.
T. G.
Heijmen
, R.
Moszynski
, P. E. S.
Wormer
, A.
van der Avoird
, U.
Buck
, C.
Steinbach
, and J. M.
Hudson
, J. Chem. Phys.
108
, 4849
(1998
).5.
T. G.
Heijmen
, P. E. S.
Wormer
, A.
van der Avoird
, R.
Miller
, and R.
Moszynski
, J. Chem. Phys.
110
, 5639
(1999
).6.
7.
W.
Rijks
, M.
Gerritsen
, and P. E. S.
Wormer
, Mol. Phys.
66
, 929
(1989
).8.
R.
Moszynski
, S.
Rybak
, S.
Cybulski
, and G.
Chalasinski
, Chem. Phys. Lett.
166
, 608
(1990
).9.
R.
Moszynski
, B.
Jeziorski
, A.
Ratkiewicz
, and S.
Rybak
, J. Chem. Phys.
99
, 8856
(1993
).10.
R.
Moszynski
, B.
Jeziorski
, and K.
Szalewicz
, J. Chem. Phys.
100
, 1312
(1994
).11.
R.
Moszynski
, B.
Jeziorski
, S.
Rybak
, K.
Szalewicz
, and H. L.
Williams
, J. Chem. Phys.
100
, 5080
(1994
).12.
13.
N. C.
Handy
, J. A.
Pople
, M.
Head-Gordon
, K.
Raghavachari
, and G. W.
Trucks
, Chem. Phys. Lett.
164
, 185
(1989
).14.
15.
C. M.
van Heusden
, R.
Kobayashi
, R. D.
Amos
, and N. C.
Handy
, Theor. Chim. Acta
86
, 25
(1993
).16.
P.
Jankowski
, B.
Jeziorski
, S.
Rybak
, and K.
Szalewicz
, J. Chem. Phys.
92
, 7441
(1990
).17.
S.
Rybak
, B.
Jeziorski
, and K.
Szalewicz
, J. Chem. Phys.
95
, 6576
(1991
).18.
W.
Klopper
, M.
Quack
, and M. A.
Suhm
, J. Chem. Phys.
108
, 10096
(1998
).19.
20.
M. Torheyden and G. Jansen, Theor. Chem. Acc. (to be published).
21.
R. A.
Kendall
, T. H.
Dunning
, Jr., and R. J.
Harrison
, J. Chem. Phys.
96
, 6796
(1992
).22.
A. Heßelmann and G. Jansen (in preparation).
23.
C.
Hampel
, K. A.
Peterson
, and H.-J.
Werner
, Chem. Phys. Lett.
190
, 1
(1992
).24.
MOLPRO 98, H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll, amd T. Thorsteinsson.
25.
R.
Kobayashi
, N. C.
Handy
, R. D.
Amos
, G. W.
Trucks
, M. J.
Frisch
, and J. A.
Pople
, J. Chem. Phys.
95
, 6723
(1991
).26.
H.
Koch
, R.
Kobayashi
, and P.
Jo/rgensen
, Int. J. Quantum Chem.
49
, 835
(1994
).27.
T. B.
Pedersen
, H.
Koch
, and C.
Hättig
, J. Chem. Phys.
110
, 8318
(1999
).
This content is only available via PDF.
© 2000 American Institute of Physics.
2000
American Institute of Physics
You do not currently have access to this content.
