We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molecules. The results have revealed that, in line with other second-order methods, OEP2-sc can provide accurate results, being competitive to the orbital-optimized MP2 method. Moreover, the analysis of total and relative energies has shown that, unlike the case of double-hybrid functionals, this relatively good performance is not based on an error cancellation effect.
REFERENCES
1.
I.
Grabowski
, S.
Hirata
, S.
Ivanov
, and R. J.
Bartlett
, J. Chem. Phys.
116
, 4415
(2002
).2.
R. J.
Bartlett
, I.
Grabowski
, S.
Hirata
, and S.
Ivanov
, J. Chem. Phys.
122
, 034104
(2005
).3.
R. J.
Bartlett
, Mol. Phys.
108
, 3299
(2010
).4.
P.
Hohenberg
and W.
Kohn
, Phys. Rev.
136
, B864
(1964
).5.
W.
Kohn
and L. J.
Sham
, Phys. Rev.
140
, A1133
(1965
).6.
J.
Perdew
and K.
Schmidt
, in Density Functional Theory and Its Applications to Materials
, edited by V. V.
Doren
, K. V.
Alsenoy
, and P.
Geerlings
(American Institute of Physics
, Melville, NY
, 2001
), pp. 1
–20
.7.
D.
Bokhan
, I. V.
Schweigert
, and R. J.
Bartlett
, Mol. Phys.
103
, 2299
(2005
).8.
P.
Verma
and R. J.
Bartlett
, J. Chem. Phys.
136
, 044105
(2012
).9.
R. J.
Bartlett
, V.
Lotrich
, and I. V.
Schweigert
, J. Chem. Phys.
123
, 062205
(2005
).10.
I.
Grabowski
, A. M.
Teale
, S.
Śmiga
, and R. J.
Bartlett
, J. Chem. Phys.
135
, 114111
(2011
).11.
I.
Grabowski
, A. M.
Teale
, E.
Fabiano
, S.
Śmiga
, A.
Buksztel
, and F.
Della Sala
, Mol. Phys.
112
, 700
(2014
).12.
I.
Grabowski
, E.
Fabiano
, A. M.
Teale
, S.
Śmiga
, A.
Buksztel
, and F.
Della Sala
, J. Chem. Phys.
141
, 024113
(2014
).13.
A.
Buksztel
, S.
Śmiga
, and I.
Grabowski
, in Electron Correlation in Molecules: Ab Initio beyond Gaussian Quantum Chemistry
, Advances in Quantum Chemistry Vol. 73, edited by P. E.
Hoggan
and T.
Ozdogan
(Academic Press
, 2016
), pp. 263
–283
, http://www.sciencedirect.com/science/article/pii/S0065327615000374.14.
S.
Śmiga
, F.
Della Sala
, A.
Buksztel
, I.
Grabowski
, and E.
Fabiano
, J. Comput. Chem.
37
, 2081
(2016
).15.
V. F.
Lotrich
, R. J.
Bartlett
, and I.
Grabowski
, Chem. Phys. Lett.
405
, 43
(2005
).16.
S.
Grimme
, J. Chem. Phys.
124
, 034108
(2006
).17.
S.
Śmiga
, O.
Franck
, B.
Mussard
, A.
Buksztel
, I.
Grabowski
, E.
Luppi
, and J.
Toulouse
, J. Chem. Phys.
145
, 144102
(2016
).18.
H.
Jiang
and E.
Engel
, J. Chem. Phys.
127
, 184108
(2007
).19.
G. P.
Chen
, V. K.
Voora
, M. M.
Agee
, S. G.
Balasubramani
, and F.
Furche
, Ann. Rev. Phys. Chem.
68
, 421
(2017
).20.
A.
Heßelmann
and J.
Ángyán
, Theor. Chem. Acc.
137
, 155
(2018
).21.
E.
Fabiano
, S.
Śmiga
, S.
Giarrusso
, T. J.
Daas
, F.
Della Sala
, I.
Grabowski
, and P.
Gori-Giorgi
, J. Chem. Theory Comput.
15
, 1006
(2019
).22.
S.
Śmiga
, I.
Grabowski
, M.
Witkowski
, B.
Mussard
, and J.
Toulouse
, J. Chem. Theory Comput.
16
, 211
(2020
).23.
D.
Bokhan
and R. J.
Bartlett
, Chem. Phys. Lett.
427
, 466
(2006
).24.
C.
Møller
and M. S.
Plesset
, Phys. Rev.
46
, 618
(1934
).25.
R. C.
Lochan
and M.
Head-Gordon
, J. Chem. Phys.
126
, 164101
(2007
).26.
U.
Bozkaya
, J. M.
Turney
, Y.
Yamaguchi
, H. F.
Schaefer
, and C. D.
Sherrill
, J. Chem. Phys.
135
, 104103
(2011
).27.
E.
Brémond
and C.
Adamo
, J. Chem. Phys.
135
, 024106
(2011
).28.
R. T.
Sharp
and G. K.
Horton
, Phys. Rev.
90
, 317
(1953
).29.
J. D.
Talman
and W. F.
Shadwick
, Phys. Rev. A
14
, 36
(1976
).30.
I.
Grabowski
, V.
Lotrich
, and R. J.
Bartlett
, J. Chem. Phys.
127
, 154111
(2007
).31.
I.
Grabowski
, E.
Fabiano
, and F.
Della Sala
, Phys. Rev. B
87
, 075103
(2013
).32.
P.
Bleiziffer
, A.
Heßelmann
, and A.
Görling
, J. Chem. Phys.
139
, 084113
(2013
).33.
H.
Jiang
and E.
Engel
, J. Chem. Phys.
123
, 224102
(2005
).34.
I. V.
Schweigert
, V. F.
Lotrich
, and R. J.
Bartlett
, J. Chem. Phys.
125
, 104108
(2006
).35.
P.
Mori-Sánchez
, Q.
Wu
, and W.
Yang
, J. Chem. Phys.
123
, 062204
(2005
).36.
S.
Śmiga
, A.
Buksztel
, and I.
Grabowski
, in Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry
, Advances in Quantum Chemistry Vol. 68, edited by P.
Hoggan
(Academic Press
, 2014
), pp. 125
–151
, http://www.sciencedirect.com/science/article/pii/B9780128005361000071.37.
T. H.
Dunning
, Jr., J. Chem. Phys.
90
, 1007
(1989
).38.
R.
Haunschild
, B. G.
Janesko
, and G. E.
Scuseria
, J. Chem. Phys.
131
, 154112
(2009
).39.
E.
Soydaş
and U.
Bozkaya
, J. Chem. Theory Comput.
11
, 1564
(2015
).40.
D.E.
Woon
and T.H.
Dunning
, Jr., J. Chem. Phys.
98
, 1358
–1371
(1993
).41.
B.
Temelso
, C. D.
Sherrill
, R. C.
Merkle
, and R. A.
Freitas
, J. Phys. Chem. A
110
, 11160
(2006
).42.
U.
Bozkaya
and C. D.
Sherrill
, J. Chem. Phys.
138
, 184103
(2013
).43.
J. F.
Stanton
, J.
Gauss
, J. D.
Watts
, M.
Nooijen
, N.
Oliphant
, S. A.
Perera
, P.
Szalay
, W. J.
Lauderdale
, S.
Kucharski
, S.
Gwaltney
et al., ACES II, Quantum Theory Project, Gainesville, Florida
, 2007
.44.
K.
Raghavachari
, G. W.
Trucks
, J. A.
Pople
, and M.
Head-Gordon
, Chem. Phys. Lett.
157
, 479
(1989
).45.
R. M.
Parrish
, L. A.
Burns
, D. G. A.
Smith
, A. C.
Simmonett
, A. E.
DePrince
, E. G.
Hohenstein
, U.
Bozkaya
, A. Y.
Sokolov
, R.
Di Remigio
, R. M.
Richard
et al., J. Chem. Theory Comput.
13
, 3185
(2017
).46.
U.
Bozkaya
, J. Chem. Phys.
139
, 154105
(2013
).47.
M.
Kamiya
and S.
Hirata
, J. Chem. Phys.
125
, 074111
(2006
).48.
A.
Szabo
and N. S.
Ostlund
, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
(Dover
, New York
, 1996
).49.
S.
Śmiga
and I.
Grabowski
, J. Chem. Theory Comput.
14
, 4780
(2018
).50.
A. J.
Cohen
, P.
Mori-Sánchez
, and W.
Yang
, J. Chem. Theory Comput.
5
, 786
(2009
).51.
S.
Ivanov
, S.
Hirata
, and R. J.
Bartlett
, Phys. Rev. Lett.
83
, 5455
(1999
).52.
A.
Görling
, Phys. Rev. Lett.
83
, 5459
(1999
).53.
R. F.
Fink
, J. Chem. Phys.
145
, 184101
(2016
).54.
D.
Stück
and M.
Head-Gordon
, J. Chem. Phys.
139
, 244109
(2013
).55.
N.
Mehta
, M.
Casanova-Páez
, and L.
Goerigk
, Phys. Chem. Chem. Phys.
20
, 23175
(2018
).56.
J.
Lee
and M.
Head-Gordon
, J. Chem. Theory Comput.
14
, 5203
(2018
).57.
S.
Grimme
, J. Chem. Phys.
118
, 9095
(2003
).© 2020 Author(s).
2020
Author(s)
You do not currently have access to this content.