In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with exact full configuration interaction results for small systems (H2O, N2, and Be3). For the larger systems (naphthyne isomers) the BW-MRCC and Mk-MRCC methods with iterative singles, doubles, and non-iterative triples (BW-MRCCSD(T) and Mk-MRCCSD(T)) are compared against the results obtained with single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of processor groups.
REFERENCES
1.
D.
Mukherjee
, R. K.
Moitra
, and A.
Mukhopadhyay
, Mol. Phys.
30
, 1861
(1975
).2.
D.
Mukherjee
, R. K.
Moitra
, and A.
Mukhopadhyay
, Mol. Phys.
33
, 955
(1977
).3.
I.
Lindgren
, Int. J. Quantum Chem.
S12
, 33
(1978
).4.
I.
Lindgren
and D.
Mukherjee
, Phys. Rep.
151
, 93
(1987
).5.
D.
Mukherjee
and S.
Pal
, Adv. Quantum Chem.
20
, 291
(1989
).6.
B.
Jeziorski
and H. J.
Monkhorst
, Phys. Rev. A
24
, 1668
(1981
).7.
L.
Meissner
, K.
Jankowski
, and J.
Wasilewski
, Int. J. Quantum Chem.
34
, 535
(1988
).8.
S. A.
Kucharski
and R. J.
Bartlett
, J. Chem. Phys.
95
, 8227
(1991
).9.
P.
Piecuch
and J.
Paldus
, Theor. Chim. Acta
83
, 69
(1992
).10.
J.
Paldus
and X. Z.
Li
, Adv. Chem. Phys.
110
, 1
(1999
).11.
D. I.
Lyakh
, M.
Musiał
, V. F.
Lotrich
, and R. J.
Bartlett
, Chem. Rev.
112
, 182
(2012
).12.
T. H.
Schucan
and H. A.
Weidenmüller
, Ann. Phys.
73
, 108
(1972
).13.
T. H.
Schucan
and H. A.
Weidenmüller
, Ann. Phys.
76
, 483
(1973
).14.
S.
Zarrabian
and J.
Paldus
, Int. J. Quantum Chem.
38
, 761
(1990
).15.
N.
Forsberg
and P.
Malmqvist
, Chem. Phys. Lett.
274
, 196
(1997
).16.
S.
Chattopadhyay
, R. K.
Chaudhuri
, and K. F.
Freed
, J. Phys. Chem. A
115
, 3665
(2011
).17.
R. K.
Chaudhuri
, K. F.
Freed
, G.
Hose
, P.
Piecuch
, K.
Kowalski
, M.
Wloch
, S.
Chattopadhyay
, D.
Mukherjee
, Z.
Rolik
, A.
Szabados
, G.
Toth
, and P. R.
Surjan
, J. Chem. Phys.
122
, 134105
(2005
).18.
A.
Szabados
, J. Chem. Phys.
134
, 174113
(2011
).19.
G.
Hose
and U.
Kaldor
, J. Phys. B
12
, 3827
(1979
).20.
21.
K.
Kowalski
and P.
Piecuch
, Phys. Rev. A
26
, 052506
(2000
).22.
K.
Kowalski
and P.
Piecuch
, Int. J. Quantum Chem.
80
, 757
(2000
).23.
X.
Li
and J.
Paldus
, J. Chem. Phys.
133
, 184106
(2010
).24.
X.
Li
and J.
Paldus
, Chem. Phys. Lett.
496
, 183
(2010
).25.
L.
Meissner
, S. A.
Kucharski
, and R. J.
Bartlett
, J. Chem. Phys.
91
, 6187
(1989
).26.
L.
Meissner
and R. J.
Bartlett
, J. Chem. Phys.
92
, 561
(1990
).27.
D.
Mukhopadhyay
and D.
Mukherjee
, Chem. Phys. Lett.
163
, 171
(1989
).28.
J.-P.
Malrieu
, P.
Durand
, and J.-P.
Daudey
, J. Phys. A
18
, 809
(1985
).29.
30.
L.
Meissner
and M.
Nooijen
, J. Chem. Phys.
102
, 9604
(1995
).31.
M.
Musiał
and R. J.
Bartlett
, J. Chem. Phys.
135
, 044121
(2011
).32.
S.
Das
, D.
Mukherjee
, and M.
Kállay
, J. Chem. Phys.
132
, 074103
(2010
).33.
A. G.
Taube
and R. J.
Bartlett
, J. Chem. Phys.
130
, 144112
(2009
).34.
J.
Pittner
, P.
Nachtigall
, P.
Čársky
, J.
Mášik
, and I.
Hubač
, J. Chem. Phys.
110
, 10275
(1999
).35.
I.
Hubač
, J.
Pittner
, and P.
Čársky
, J. Chem. Phys.
112
, 8779
(2000
).36.
37.
J.
Pittner
and O.
Demel
, J. Chem. Phys.
122
, 181101
(2005
).38.
O.
Demel
and J.
Pittner
, J. Chem. Phys.
124
, 144112
(2006
).39.
J.
Pittner
and J.
Šmydke
, J. Chem. Phys.
127
, 114103
(2007
).40.
O.
Demel
and J.
Pittner
, J. Chem. Phys.
128
, 104108
(2008
).41.
J.
Brabec
, S.
Krishnamoorthy
, H. J. J.
van Dam
, K.
Kowalski
, and J.
Pittner
, Chem. Phys. Lett.
514
, 347
(2011
).42.
M.
Hanrath
, J. Chem. Phys.
123
, 084102
(2005
).43.
M.
Hanrath
, Theor. Chem. Acc.
121
, 187
(2008
).44.
M.
Hanrath
, Chem. Phys.
356
, 31
(2009
).45.
M.
Hanrath
, J. Chem. Phys.
128
, 154118
(2008
).46.
M.
Hanrath
, Chem. Phys. Lett.
420
, 426
(2006
).47.
U. S.
Mahapatra
, B.
Datta
, and D.
Mukherjee
, J. Chem. Phys.
110
, 6171
(1999
).48.
U. S.
Mahapatra
, B.
Datta
, and D.
Mukherjee
, Chem. Phys. Lett.
299
, 42
(1999
).49.
F. A.
Evangelista
, W. D.
Allen
, and H. F.
Schaefer
III, J. Chem. Phys.
125
, 154113
(2006
).50.
F. A.
Evangelista
, W. D.
Allen
, and H. F.
Schaefer
III, J. Chem. Phys.
127
, 024102
(2007
).51.
F. A.
Evangelista
, A. C.
Simmonett
, W. D.
Allen
, H. F.
Schaefer
III, and J.
Gauss
, J. Chem. Phys.
128
, 124104
(2008
).52.
F. A.
Evangelista
, E.
Prochnow
, and J.
Gauss
, and H. F.
Schaefer
III, J. Chem. Phys.
132
, 074107
(2010
).53.
K.
Bhaskaran-Nair
, O.
Demel
, and J.
Pittner
, J. Chem. Phys.
129
, 184105
(2008
).54.
K.
Bhaskaran-Nair
, O.
Demel
, and J.
Pittner
, J. Chem. Phys.
132
, 154105
(2010
).55.
O.
Demel
, K.
Bhaskaran-Nair
, and J.
Pittner
, J. Chem. Phys.
133
, 134106
(2010
).56.
K.
Bhaskaran-Nair
, O.
Demel
, J.
Šmydke
, and J.
Pittner
, J. Chem. Phys.
134
, 154106
(2011
).57.
J.
Brabec
, J.
Pittner
, H. J. J.
van Dam
, E.
Aprà
, and K.
Kowalski
, J. Chem. Theory Comput.
8
, 487
(2012
).58.
J.
Paldus
, P.
Piecuch
, L.
Pylypow
, and B.
Jeziorski
, Phys. Rev. A
47
, 2738
(1993
).59.
P.
Piecuch
and J.
Paldus
, Phys. Rev. A
49
, 3479
(1994
).60.
P.
Piecuch
and J.
Paldus
, J. Chem. Phys.
101
, 5875
(1994
).61.
A.
Balková
, S. A.
Kucharski
, L.
Meissner
, and R. J.
Bartlett
, Theor. Chim. Acta
80
, 335
(1991
).62.
A.
Balková
, S. A.
Kucharski
, L.
Meissner
, and R. J.
Bartlett
, J. Chem. Phys.
95
, 4311
(1991
).63.
K.
Kowalski
and P.
Piecuch
, J. Mol. Struct.: THEOCHEM
547
, 191
(2001
).64.
K.
Kowalski
and P.
Piecuch
, Mol. Phys.
102
, 2425
(2004
).65.
J.
Pittner
and P.
Piecuch
, Mol. Phys.
107
, 1362
(2009
).66.
U. S.
Mahapatra
and S.
Chattopadhyay
, J. Chem. Phys.
133
, 074102
(2010
).67.
68.
R.
Maitra
, D.
Sinha
, and D.
Mukherjee
, J. Chem. Phys.
137
, 024105
(2012
).69.
J. F.
Stanton
, Chem. Phys. Lett.
281
, 130
(1997
).70.
T. D.
Crawford
and J. F.
Stanton
, Int. J. Quantum Chem.
70
, 601
(1998
).71.
S. A.
Kucharski
and R. J.
Bartlett
, J. Chem. Phys.
108
, 5243
(1998
).72.
A. G.
Taube
and R. J.
Bartlett
, J. Chem. Phys.
128
, 044110
(2008
).73.
K.
Kowalski
, J. Chem. Phys.
134
, 194107
(2011
).74.
I.
Hubač
, in New Methods in Quantum Theory
, NATO ASI Series 3: High Technology Vol. 8, edited by A.
Tsipis
, V. S.
Popov
, D. R.
Herschbach
, and J. S.
Avery
, (Kluwer
, Dordrecht
, 1996
), pp. 183
–202
.75.
I.
Hubač
, J.
Mášik
, P.
Mach
, J.
Urban
, and P.
Babinec
, in Computational Chemistry. Reviews of Current Trends
, edited by J.
Leszczynski
(World Scientific
, Singapore
, 1999
), Vol. 3, pp. 1
–48
.76.
J.
Mášik
and I.
Hubač
, Adv. Quantum Chem.
31
, 75
(1998
).77.
J.
Mášik
and I.
Hubač
, in Quantum Systems in Chemistry and Physics: Trends in Methods and Applications
, edited by R.
McWeeny
, J.
Maruani
, Y. G.
Smeyers
, and S.
Wilson
(Kluwer
, Dordrecht
, 1997
), pp. 283
–308
.78.
P.
Čársky
, V.
Hrouda
, V.
Sychrovský
, I.
Hubač
, P.
Babinec
, P.
Mach
, J.
Urban
, and J.
Mášik
, Collect. Czech. Chem. Commun.
60
, 1419
(1995
).79.
I.
Hubač
and S.
Wilson
, Brillouin-Wigner Methods for Many-Body Systems
(Springer
, Berlin
, 2010
), Vol. 21.80.
J.
Brabec
, H. J. J.
van Dam
, J.
Pittner
, and K.
Kowalski
, J. Chem. Phys.
136
, 124102
(2012
).81.
S.
Das
, N.
Bera
, S.
Ghosh
, and D.
Mukherjee
, J. Mol. Struct.: THEOCHEM
771
, 79
(2006
).82.
S.
Das
, D.
Datta
, R.
Maitra
, and D.
Mukherjee
, Chem. Phys.
349
, 115
(2008
).83.
E.
Prochnow
, F. A.
Evangelista
, H. F.
Schaefer
III, W. D.
Allen
, and J.
Gauss
, J. Chem. Phys.
131
, 064109
(2009
).84.
S.
Das
, M.
Kállay
, and D.
Mukherjee
, J. Chem. Phys.
133
, 234110
(2010
).85.
A.
Balková
and R. J.
Bartlett
, J. Chem. Phys.
101
, 8972
(1994
).86.
X.
Li
and J.
Paldus
, J. Chem. Phys.
124
, 174101
(2006
).87.
88.
J.
Nieplocha
, R. J.
Harrison
, and R. J.
Littlefield
, in Proceedings of Supercomputing, 1994
(IEEE Computer Society
, Los Alamitos
, 1994
), p. 340
.89.
T. H.
Dunning
Jr., J. Chem. Phys.
90
, 1007
(1989
).90.
T. H.
Dunning
Jr, J. Chem. Phys.
53
, 2823
(1970
).91.
J.
Junquera-Hernandez
, J.
Sanchez-Marin
, G.
Bendazzoli
, and S.
Evangelisti
, J. Chem. Phys.
120
, 8405
(2004
).92.
J.
Junquera-Hernandez
, J.
Sanchez-Marin
, G.
Bendazzoli
, and S.
Evangelisti
, J. Chem. Phys.
121
, 7103
(2004
).93.
X.
Li
and J.
Paldus
, Can. J. Chem.
87
, 917
(2009
).94.
W. J.
Hehre
, R.
Ditchfield
, and J. A.
Pople
, J. Chem. Phys.
56
, 2257
(1972
).95.
K.
Kowalski
and P.
Piecuch
, J. Chem. Phys.
113
, 5644
(2000
).96.
K.
Kowalski
, S.
Hirata
, M.
Włoch
, P.
Piecuch
, and T. L.
Windus
, J. Chem. Phys.
123
, 074319
(2005
).97.
M. C.
Heaven
, J. M.
Merritt
, and V. E.
Bondybey
, Annu. Rev. Phys. Chem.
62
, 375
(2011
).98.
C. J.
Cramer
and R. R.
Squires
, J. Phys. Chem. A
101
, 9191
(1997
).99.
J.
Olsen
, F.
Jørgensen
, H.
Koch
, A.
Balková
, and R. J.
Bartlett
, J. Chem. Phys.
104
, 8007
(1996
).© 2012 American Institute of Physics.
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