The density matrix (DM) obtained from Yang’s [Phys. Rev. Lett. 66, 1438 (1991)] divide-and-conquer (DC) Hartree-Fock (HF) calculation is applied to the explicit second-order Møller-Plesset perturbation (MP2) energy functional of the HF DM, which was firstly mentioned by Ayala and Scuseria [J. Chem. Phys. 110, 3660 (1999)] and was improved by Surján [Chem. Phys. Lett. 406, 318 (2005)] as DM-Laplace MP2. This procedure, termed DC-DM MP2, requires the HF DM of holes, for which we propose two evaluation schemes in DC manner. Numerical studies reveal that the DC-DM MP2 energy deviation from canonical MP2 is the same order of magnitude as DC-HF energy deviation from conventional HF whichever type of hole DM is adopted. It is also confirmed that the central processing unit time of DC-DM MP2 is less than that of DM-Laplace MP2 because the DC-HF DM is sparser than conventional DM.
REFERENCES
1.
S.
Obara
and A.
Saika
, J. Chem. Phys.
84
, 3963
(1986
).2.
J. A.
Pople
and W. J.
Hehre
, J. Comput. Phys.
27
, 161
(1978
).3.
M.
Head-Gordon
and J. A.
Pople
, J. Chem. Phys.
89
, 5777
(1988
).4.
P. M. W.
Gill
and J. A.
Pople
, Int. J. Quantum Chem.
40
, 753
(1991
).5.
R.
Lindh
, U.
Ryu
, and B.
Liu
, J. Chem. Phys.
95
, 5889
(1991
).6.
T. P.
Hamilton
and H. F.
Schaefer
III, Chem. Phys.
150
, 163
(1991
).7.
S.
Ten-no
, Chem. Phys. Lett.
211
, 259
(1993
).8.
K.
Ishida
, Int. J. Quantum Chem.
59
, 209
(1996
).9.
T.
Yanai
, K.
Ishida
, H.
Nakano
, and K.
Hirao
, Int. J. Quantum Chem.
76
, 396
(2000
).10.
K.
Ishida
, in Recent Research Developments in Quantum Chemistry
, edited by S. G.
Pandalai
(Transworld Research Network, India, 2001), Vol. 2
, pp. 147
–223
.11.
M.
Dupuis
and A.
Marquez
, J. Chem. Phys.
114
, 2067
(2001
).12.
H.
Nakai
and M.
Kobayashi
, Chem. Phys. Lett.
388
, 50
(2004
).13.
M.
Kobayashi
and H.
Nakai
, J. Chem. Phys.
121
, 4050
(2004
).14.
M.
Katouda
, M.
Kobayashi
, H.
Nakai
, and S.
Nagase
, J. Theor. Comput. Chem.
4
, 139
(2005
).15.
C. A.
White
and M.
Head-Gordon
, J. Chem. Phys.
101
, 6593
(1994
).16.
M. C.
Strain
, G. E.
Scuseria
, and M. J.
Frisch
, Science
271
, 51
(1996
).17.
C. H.
Choi
, K.
Ruedenberg
, and M. S.
Gordon
, J. Comput. Chem.
22
, 1484
(2001
).18.
E.
Schwegler
and M.
Challacombe
, J. Chem. Phys.
105
, 2726
(1996
).19.
E.
Schwegler
, M.
Challacombe
, and M.
Head-Gordon
, J. Chem. Phys.
106
, 9708
(1997
).20.
E.
Schwegler
and M.
Challacombe
, J. Chem. Phys.
111
, 6223
(1999
).21.
J. C.
Burant
, G. E.
Scuseria
, and M. J.
Frisch
, J. Chem. Phys.
105
, 8969
(1996
).22.
C.
Ochsenfeld
, C. A.
White
, and M.
Head-Gordon
, J. Chem. Phys.
109
, 1663
(1998
).23.
S.
Goedecker
, Rev. Mod. Phys.
71
, 1085
(1999
).24.
S. Y.
Wu
and C. S.
Jayanthi
, Phys. Rep.
358
, 1
(2002
).25.
K.
Németh
and G. E.
Scuseria
, J. Chem. Phys.
113
, 6035
(2000
).26.
D.
Kőhalmi
, Á.
Szabados
, and P. R.
Surján
, Phys. Rev. Lett.
95
, 013002
(2005
).27.
P. G.
Mezey
, J. Math. Chem.
18
, 141
(1995
).28.
W.
Kohn
, Int. J. Quantum Chem.
56
, 229
(1995
).29.
W.
Kohn
, Phys. Rev. Lett.
76
, 3168
(1996
).30.
W.
Yang
, Phys. Rev. Lett.
66
, 1438
(1991
).31.
W.
Yang
and T.-S.
Lee
, J. Chem. Phys.
103
, 5674
(1995
).32.
33.
S. L.
Dixon
and K. M.
Merz
, Jr., J. Chem. Phys.
107
, 879
(1997
).34.
A.
van der Vaart
, V.
Gogonea
, S. L.
Dixon
, and K. M.
Merz
, Jr., J. Comput. Chem.
21
, 1494
(2000
).35.
J. M.
Cabrera-Trujillo
and J.
Robles
, Phys. Rev. B
64
, 165708
(2001
).36.
T.
Akama
, M.
Kobayashi
, and H.
Nakai
(unpublished).37.
P.
Pulay
and S.
Saebø
, Theor. Chim. Acta
69
, 357
(1986
).38.
M.
Schütz
, G.
Hetzer
, and H.-J.
Werner
, J. Chem. Phys.
111
, 5691
(1999
).39.
G.
Hetzer
, M.
Schütz
, H.
Stoll
, and H.-J.
Werner
, J. Chem. Phys.
113
, 9443
(2000
).40.
S.
Saebø
and P.
Pulay
, J. Chem. Phys.
115
, 3975
(2001
).41.
J. E.
Subotnik
and M.
Head-Gordon
, J. Chem. Phys.
122
, 034109
(2005
).42.
M.
Feyereisen
, G.
Fitzgernald
, and A.
Komornicki
, Chem. Phys. Lett.
208
, 359
(1993
).43.
D. E.
Bernholdt
and R. J.
Harrison
, Chem. Phys. Lett.
250
, 477
(1996
).44.
F.
Weigend
and M.
Häser
, Theor. Chem. Acc.
97
, 331
(1997
).45.
J.
Almlöf
, Chem. Phys. Lett.
181
, 319
(1991
).46.
M.
Häser
and J.
Almlöf
, J. Chem. Phys.
96
, 489
(1992
).47.
M.
Häser
, Theor. Chim. Acta
87
, 147
(1993
).48.
49.
A. K.
Wilson
and J.
Almlöf
, Theor. Chim. Acta
95
, 49
(1997
).50.
P. Y.
Ayala
and G. E.
Scuseria
, J. Chem. Phys.
110
, 3660
(1999
).51.
C.
Hampel
and H.-J.
Werner
, J. Chem. Phys.
104
, 6286
(1996
).52.
M.
Schütz
and H.-J.
Werner
, J. Chem. Phys.
114
, 661
(2001
).53.
A. P.
Rendell
and T. J.
Lee
, J. Chem. Phys.
101
, 400
(1994
).54.
C.
Hättig
and F.
Weigend
, J. Chem. Phys.
113
, 5154
(2000
).55.
G. E.
Scuseria
and P. Y.
Ayala
, J. Chem. Phys.
111
, 8330
(1999
).56.
N.
Flocke
and R. J.
Bartlett
, J. Chem. Phys.
121
, 10935
(2004
).57.
P.
Constans
, P. Y.
Ayala
, and G. E.
Scuseria
, J. Chem. Phys.
113
, 10451
(2000
).58.
S.
Saebø
and P.
Pulay
, Annu. Rev. Phys. Chem.
44
, 213
(1993
).59.
60.
61.
Z.
Szekeres
, P. G.
Mezey
, and P. R.
Surján
, Chem. Phys. Lett.
424
, 420
(2006
).62.
R. B.
Sidje
, ACM Trans. Math. Softw.
24
, 130
(1998
).63.
C.
Moler
and C. V.
Loan
, SIAM Rev.
45
, 3
(2003
).64.
M. W.
Schmidt
, K. K.
Baldridge
, J. A.
Boatz
et al., J. Comput. Chem.
14
, 1347
(1993
).65.
J. S.
Binkley
, J. A.
Pople
, and W. J.
Hehre
, J. Am. Chem. Soc.
102
, 939
(1980
).66.
W. J.
Hehre
, R. F.
Stewart
, and J. A.
Pople
, J. Chem. Phys.
51
, 2657
(1969
).67.
W. J.
Hehre
, R.
Ditchfield
, and J. A.
Pople
, J. Chem. Phys.
56
, 2257
(1972
).68.
P. C.
Hariharan
and J. A.
Pople
, Theor. Chim. Acta
28
, 213
(1973
).69.
T. H.
Dunning
, Jr., J. Chem. Phys.
90
, 1007
(1989
).© 2006 American Institute of Physics.
2006
American Institute of Physics
You do not currently have access to this content.
