An efficient implementation of the asymmetric triples correction for the coupled-cluster singles and doubles [ΛCCSD(T)] method [S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998); T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998)] with the density-fitting [DF-ΛCCSD(T)] approach is presented. The computational time for the DF-ΛCCSD(T) method is compared with that of ΛCCSD(T). Our results demonstrate that the DF-ΛCCSD(T) method provide substantially lower computational costs than ΛCCSD(T). Further application results show that the ΛCCSD(T) and DF-ΛCCSD(T) methods are very beneficial for the study of single bond breaking problems as well as noncovalent interactions and transition states. We conclude that ΛCCSD(T) and DF-ΛCCSD(T) are very promising for the study of challenging chemical systems, where the coupled-cluster singles and doubles with perturbative triples method fails.
REFERENCES
1.
J.
Cizek
, J. Chem. Phys.
45
, 4256
(1966
).2.
R. J.
Bartlett
, Annu. Rev. Phys. Chem.
32
, 359
(1981
).3.
R. J.
Bartlett
, J. Phys. Chem.
93
, 1697
(1989
).4.
G. D.
Purvis
and R. J.
Bartlett
, J. Chem. Phys.
76
, 1910
(1982
).5.
R. J.
Bartlett
, H.
Sekino
, and G. D.
Purvis
, Chem. Phys. Lett.
98
, 66
(1983
).6.
Y. S.
Lee
, S. A.
Kucharski
, R. J.
Bartlett
, and G. D.
Purvis
, J. Chem. Phys.
81
, 5906
(1984
).7.
J. A.
Pople
, M.
Head-Gordon
, and K.
Raghavachari
, J. Chem. Phys.
87
, 5968
(1987
).8.
K.
Raghavachari
, G. W.
Trucks
, J. A.
Pople
, and M.
Head-Gordon
, Chem. Phys. Lett.
157
, 479
(1989
).9.
R. J.
Bartlett
, J. D.
Watts
, S. A.
Kucharski
, and J.
Noga
, Chem. Phys. Lett.
165
, 513
(1990
).10.
G. E.
Scuseria
and T. J.
Lee
, J. Chem. Phys.
93
, 5851
(1990
).11.
G. E.
Scuseria
, T. P.
Hamilton
, and H. F.
Schaefer
, J. Chem. Phys.
91
, 568
(1990
).12.
M.
Urban
, J.
Noga
, S. J.
Cole
, and R. J.
Bartlett
, J. Chem. Phys.
83
, 4041
(1985
).13.
T. J.
Lee
and G. E.
Scuseria
, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
, edited by S. R.
Langhoff
(Kluwer Academic
, Dordrecht
, 1995
), pp. 47
–108
.14.
J. D.
Watts
, J. F.
Stanton
, and R. J.
Bartlett
, Chem. Phys. Lett.
178
, 471
(1991
).15.
G. E.
Scuseria
, Chem. Phys. Lett.
176
, 423
(1991
).16.
J.
Gauss
, W. J.
Lauderdale
, J. F.
Stanton
, J. D.
Watts
, and R. J.
Bartlett
, Chem. Phys. Lett.
182
, 207
(1991
).17.
J. D.
Watts
and R. J.
Bartlett
, J. Chem. Phys.
96
, 6073
(1992
).18.
J. R.
Thomas
, B. J.
DeLeeuw
, G.
Vacek
, T. D.
Crawford
, Y.
Yamaguchi
, and H. F.
Schaefer
, J. Chem. Phys.
99
, 403
(1993
).19.
J. D.
Watts
, J.
Gauss
, and R. J.
Bartlett
, J. Chem. Phys.
98
, 8718
(1993
).20.
T. D.
Crawford
and H. F.
Schaefer
, J. Chem. Phys.
104
, 6259
(1996
).21.
T. D.
Crawford
, T. J.
Lee
, and H. F.
Schaefer
, J. Chem. Phys.
107
, 7943
(1997
).22.
U.
Bozkaya
and H. F.
Schaefer
, J. Chem. Phys.
136
, 204114
(2012
).23.
A. G.
Taube
and R. J.
Bartlett
, J. Chem. Phys.
128
, 044110
(2008
).24.
I.
Shavitt
and R. J.
Bartlett
, Many-Body Methods in Chemistry and Physics
, 1st ed. (Cambridge Press
, New York
, 2009
), pp. 443
–449
.25.
S. A.
Kucharski
and R. J.
Bartlett
, J. Chem. Phys.
108
, 5243
(1998
).26.
T. D.
Crawford
and J. F.
Stanton
, Int. J. Quantum Chem.
70
, 601
(1998
).27.
A. G.
Taube
and R. J.
Bartlett
, J. Chem. Phys.
128
, 044111
(2008
).28.
M.
Musiał
and R. J.
Bartlett
, J. Chem. Phys.
133
, 104102
(2010
).29.
G. E.
Scuseria
and H. F.
Schaefer
, Chem. Phys. Lett.
142
, 354
(1987
).30.
C. D.
Sherrill
, A. I.
Krylov
, E. F. C.
Byrd
, and M.
Head-Gordon
, J. Chem. Phys.
109
, 4171
(1998
).31.
U.
Bozkaya
, J. M.
Turney
, Y.
Yamaguchi
, H. F.
Schaefer
, and C. D.
Sherrill
, J. Chem. Phys.
135
, 104103
(2011
).32.
S. R.
Gwaltney
and M.
Head-Gordon
, Chem. Phys. Lett.
323
, 21
(2000
).33.
S. R.
Gwaltney
and M.
Head-Gordon
, J. Chem. Phys.
115
, 2014
(2001
).34.
S.
Hirata
, P.-D.
Fan
, A. A.
Auer
, M.
Nooijen
, and P.
Piecuch
, J. Chem. Phys.
121
, 12197
(2004
).35.
K.
Kowalski
and P.
Piecuch
, J. Chem. Phys.
113
, 18
(2000
).36.
P.
Piecuch
and M.
Włoch
, J. Chem. Phys.
123
, 224105
(2005
).37.
P.
Piecuch
, M.
Włoch
, J. R.
Gour
, and A.
Kınal
, Chem. Phys. Lett.
418
, 467
(2006
).38.
M.
Włoch
, M. D.
Lodriguito
, P.
Piecuch
, and J. R.
Gour
, Mol. Phys.
104
, 2149
(2006
).39.
M.
Włoch
, J. R.
Gour
, and P.
Piecuch
, J. Phys. Chem. A
111
, 11359
(2007
).40.
P. U.
Manohar
and A. I.
Krylov
, J. Chem. Phys.
129
, 194105
(2008
).41.
J. J.
Eriksen
, K.
Kristensen
, T.
Kjœrgaard
, P.
Jørgensen
, and J.
Gauss
, J. Chem. Phys.
140
, 064108
(2014
).42.
J. L.
Whitten
, J. Chem. Phys.
58
, 4496
(1973
).43.
B. I.
Dunlap
, J. W. D.
Connolly
, and J. R.
Sabin
, J. Chem. Phys.
71
, 3396
(1979
).44.
M.
Feyereisen
, G.
Fitzgerald
, and A.
Komornicki
, Chem. Phys. Lett.
208
, 359
(1993
).45.
O.
Vahtras
, J.
Almlöf
, and M. W.
Feyereisen
, Chem. Phys. Lett.
213
, 514
(1993
).46.
A. P.
Rendell
and T. J.
Lee
, J. Chem. Phys.
101
, 400
(1994
).47.
F.
Weigend
, Phys. Chem. Chem. Phys.
4
, 4285
(2002
).48.
A.
Sodt
, J. E.
Subotnik
, and M.
Head-Gordon
, J. Chem. Phys.
125
, 194109
(2006
).49.
H.-J.
Werner
and M.
Schütz
, J. Chem. Phys.
135
, 144116
(2011
).50.
A. E.
DePrince
and C. D.
Sherrill
, J. Chem. Theory Comput.
9
, 2687
(2013
).51.
U.
Bozkaya
, J. Chem. Theory Comput.
10
, 2371
(2014
).52.
U.
Bozkaya
, J. Chem. Phys.
141
, 124108
(2014
).53.
U.
Bozkaya
, J. Chem. Theory Comput.
10
, 4389
(2014
).54.
N. H. F.
Beebe
and J.
Linderberg
, Int. J. Quantum Chem.
12
, 683
(1977
).55.
I.
Roeggen
and E.
Wisloff-Nilssen
, Chem. Phys. Lett.
132
, 154
(1986
).56.
H.
Koch
, A. S.
de Meras
, and T. B.
Pedersen
, J. Chem. Phys.
118
, 9481
(2003
).57.
F.
Aquilante
, T. B.
Pedersen
, and R.
Lindh
, J. Chem. Phys.
126
, 194106
(2007
).58.
E.
Epifanovsky
, D.
Zuev
, X.
Feng
, K.
Khistyaev
, Y.
Shao
, and A. I.
Krylov
, J. Chem. Phys.
139
, 134105
(2013
).59.
J. M.
Turney
, A. C.
Simmonett
, R. M.
Parrish
, E. G.
Hohenstein
, F.
Evangelista
, J. T.
Fermann
, B. J.
Mintz
, L. A.
Burns
, J. J.
Wilke
, M. L.
Abrams
, N. J.
Russ
, M. L.
Leininger
, C. L.
Janssen
, E. T.
Seidl
, W. D.
Allen
, H. F.
Schaefer
, R. A.
King
, E. F.
Valeev
, C. D.
Sherrill
, and T. D.
Crawford
, Wiley Interdiscip. Rev.: Comput. Mol. Sci.
2
, 556
(2012
).60.
J.
Noga
and R. J.
Bartlett
, J. Chem. Phys.
86
, 7041
(1987
).61.
G. E.
Scuseria
and H. F.
Schaefer
, Chem. Phys. Lett.
152
, 382
(1988
).62.
M.
Kállay
and J.
Gauss
, J. Chem. Phys.
120
, 6841
(2004
).63.
M.
Kállay
, P. G.
Szalay
, and P. R.
Surjan
, J. Chem. Phys.
117
, 980
(2002
).64.
M.
Kállay
, J.
Gauss
, and P. G.
Szalay
, J. Chem. Phys.
119
, 2991
(2003
).65.
M.
Kállay
and J.
Gauss
, J. Chem. Phys.
121
, 9257
(2004
).66.
M.
Kállay
and J.
Gauss
, J. Chem. Phys.
123
, 214105
(2005
).67.
T. D.
Crawford
and H. F.
Schaefer
, Rev. Comput. Chem.
14
, 33
(2000
).68.
T.
Helgaker
and P.
Jørgensen
, Adv. Quantum Chem.
19
, 183
(1988
).69.
P.
Jørgensen
and T.
Helgaker
, J. Chem. Phys.
89
, 1560
(1988
).70.
E. A.
Salter
, G. W.
Trucks
, and R. J.
Bartlett
, J. Chem. Phys.
90
, 1752
(1989
).71.
J.
Gauss
, J. F.
Stanton
, and R. J.
Bartlett
, J. Chem. Phys.
95
, 2623
(1991
).72.
J.
Gauss
, J. F.
Stanton
, and R. J.
Bartlett
, J. Chem. Phys.
95
, 2639
(1991
).73.
J.
Gauss
and J. F.
Stanton
, J. Chem. Phys.
103
, 3561
(1995
).74.
J.
Gauss
and J. F.
Stanton
, J. Chem. Phys.
116
, 1773
(2001
).75.
R. J.
Bartlett
and M.
Musiał
, Rev. Mod. Phys.
79
, 291
(2007
).76.
R. J.
Bartlett
, Mol. Phys.
108
, 2905
(2010
).77.
R. J.
Bartlett
, Wiley Interdiscip. Rev.: Comput. Mol. Sci.
2
, 126
(2012
).78.
A. P.
Rendell
and T. J.
Lee
, Chem. Phys. Lett.
178
, 462
(1991
).79.
G. E.
Scuseria
, C. L.
Janssen
, and H. F.
Schaefer
, J. Chem. Phys.
89
, 7382
(1988
).80.
S.
Saebø
and P.
Pulay
, J. Chem. Phys.
86
, 914
(1987
).81.
T. H.
Dunning
, J. Chem. Phys.
90
, 1007
(1989
).82.
D. E.
Woon
and T. H.
Dunning
, J. Chem. Phys.
103
, 4572
(1995
).83.
F.
Weigend
, A.
Köhn
, and C.
Hättig
, J. Chem. Phys.
116
, 3175
(2002
).84.
P. C.
Hariharan
and J. A.
Pople
, Theor. Chem. Acc.
28
, 213
(1973
).85.
A. D.
McLean
and G. S.
Chandler
, J. Chem. Phys.
72
, 5639
(1980
).86.
K.
Raghavachari
, J. S.
Binkley
, R.
Seeger
, and J. A.
Pople
, J. Chem. Phys.
72
, 650
(1980
).87.
S.
Huzinaga
, J. Chem. Phys.
42
, 1293
(1965
).88.
T. H.
Dunning
, J. Chem. Phys.
53
, 2823
(1970
).89.
T. H.
Dunning
and P. J.
Hay
, in Methods of Electronic Structure Theory
, Modern Theoretical Chemistry
Vol. 2
, edited by H. F.
Schaefer
(Plenum Press
, New York
, 1977
), pp. 1
–27
.90.
T. H.
Dunning
, J. Chem. Phys.
55
, 716
(1971
).91.
S. F.
Boys
and F.
Bernardi
, Mol. Phys.
19
, 553
(1970
).92.
Mrcc, a quantum chemical program suite written by M. Kállay, Z. Rolik, J. Csontos, I. Ladjánszki, L. Szegedy, B. Ladóczki, and G. Samu. See also
Z.
Rolik
, L.
Szegedy
, I.
Ladjánszki
, B.
Ladóczki
, and M.
Kállay
, J. Chem. Phys.
139
, 094105
(2013
), as well as www.mrcc.hu.93.
See supplementary material at http://dx.doi.org/10.1063/1.4945706 for user time, system time, and wall time for computations of single-point energies for the CnH2n+2(n = 1–8) set from theΛCCSD(T) and DF-ΛCCSD(T) methods with the cc-pVTZ basis set.
94.
C.
Hampel
, K. A.
Peterson
, and H. J.
Werner
, Chem. Phys. Lett.
190
, 1
(1992
).95.
P. J.
Knowles
, M.
Schütz
, and H.-J.
Werner
, in Modern Methods and Algorithms of Quantum Chemistry: Proceedings
, NIC Series
, edited by J.
Grotendorst
(John von Neumann Institute for Computing
, Jülich
, 2000
), pp. 97
–179
.96.
Cfour, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, D. P. O’Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J. D. Watts and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen.
97.
Y.
Shao
, L.
Fusti-Molnar
, Y.
Jung
, J.
Kussmann
, C.
Ochsenfeld
, S. T.
Brown
, A. T. B.
Gilbert
, L. V.
Slipchenko
, S. V.
Levchenko
, D. P.
O’Neill
, R. A.
DiStasio
, R. C.
Lochan
, T.
Wang
, G. J. O.
Beran
, N. A.
Besley
, J. M.
Herbert
, C. Y.
Lin
, T. V.
Voorhis
, S. H.
Chien
, A.
Sodt
, R. P.
Steele
, V. A.
Rassolov
, P. E.
Maslen
, P. P.
Korambath
, R. D.
Adamson
, B.
Austin
, J.
Baker
, E. F. C.
Byrd
, H.
Dachsel
, R. J.
Doerksen
, A.
Dreuw
, B. D.
Dunietz
, A. D.
Dutoi
, T. R.
Furlani
, S. R.
Gwaltney
, A.
Heyden
, S.
Hirata
, C. P.
Hsu
, G.
Kedziora
, R. Z.
Khaliullin
, P.
Klunzinger
, A. M.
Lee
, M. S.
Lee
, W.
Liang
, I.
Lotan
, N.
Nair
, B.
Peters
, E. I.
Proynov
, P. A.
Pieniazek
, Y. M.
Rhee
, J.
Ritchie
, E.
Rosta
, C. D.
Sherrill
, A. C.
Simmonett
, J. E.
Subotnik
, H. L.
Woodcock
, W.
Zhang
, A. T.
Bell
, A. K.
Chakraborty
, D. M.
Chipman
, F. J.
Keil
, A.
Warshel
, W. J.
Hehre
, H. F.
Schaefer
, J.
Kong
, A. I.
Krylov
, P. M. W.
Gill
, and M.
Head-Gordon
, Phys. Chem. Chem. Phys.
8
, 3172
(2006
).98.
A. I.
Krylov
, C. D.
Sherrill
, and M.
Head-Gordon
, J. Chem. Phys.
109
, 10669
(1998
).99.
A.
Dutta
and C. D.
Sherrill
, J. Chem. Phys.
118
, 1610
(2003
).100.
P.
Jurečka
, J.
Šponer
, J.
Černyá
, and P.
Hobza
, Phys. Chem. Chem. Phys.
8
, 1985
(2006
).101.
J.
Zheng
, Y.
Zhao
, and D. G.
Truhlar
, J. Chem. Theory Comput.
3
, 569
(2007
).102.
P.
Verma
, A.
Perera
, and R. J.
Bartlett
, Chem. Phys. Lett.
524
, 10
(2012
).© 2016 Author(s).
2016
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