We present an evaluation of our newly developed density functional theory (DFT)-D3 dispersion correction D3(CSO) in comparison to its predecessor D3(BJ) for geometry optimizations. Therefore, various benchmark sets covering bond lengths, rotational constants, and center of mass distances of supramolecular complexes have been chosen. Overall both corrections give accurate structures and show no systematic differences. Additionally, we present an optimized algorithm for the computation of the DFT-D3 gradient, which reduces the formal scaling of the gradient calculation from to .
REFERENCES
1.
A. D.
Becke
, J. Chem. Phys.
140
, 18A301
(2014
).2.
S.
Kristyán
and P.
Pulay
, Chem. Phys. Lett.
229
, 175
(1994
).3.
S.
Grimme
and P. R.
Schreiner
, Angew. Chem., Int. Ed.
50
, 12639
(2011
).4.
M.
Kolář
, T.
Kubař
, and P.
Hobza
, J. Phys. Chem. B
115
, 8038
(2011
).5.
L.
Goerigk
and R.
Reimers
, J. Chem. Theory Comput.
9
, 3240
(2013
).6.
L.
Goerigk
, C. A.
Collyer
, and R.
Reimers
, J. Phys. Chem. B
118
, 14612
(2014
).7.
S.
Grimme
, A.
Hansen
, J. G.
Brandenburg
, and C.
Bannwarth
, Chem. Rev.
116
, 5105
(2016
).8.
J.
Klimeš
and A.
Michaelides
, J. Chem. Phys.
137
, 120901
(2012
).9.
S.
Grimme
, J.
Antony
, S.
Ehrlich
, and H.
Krieg
, J. Chem. Phys.
132
, 154104
(2010
).10.
S.
Grimme
, S.
Ehrlich
, and L.
Goerigk
, J. Comput. Chem.
32
, 1456
(2011
).11.
S.
Grimme
and M.
Steinmetz
, Phys. Chem. Chem. Phys.
15
, 16031
(2013
).12.
T.
Risthaus
, M.
Steinmetz
, and S.
Grimme
, J. Comput. Chem.
35
, 1509
(2014
).13.
S.
Grimme
, J. G.
Brandenburg
, C.
Bannwarth
, and A.
Hansen
, J. Chem. Phys.
143
, 054107
(2015
).14.
H.
Schröder
, A.
Creon
, and T.
Schwabe
, J. Chem. Theory Comput.
11
, 3163
(2015
).15.
U. V.
Ucak
, H.
Ji
, Y.
Singh
, and Y.
Jung
, J. Chem. Phys.
145
, 174104
(2016
).16.
E. B.
Guidez
, P.
Xu
, and M. S.
Gordon
, J. Phys. Chem. A
120
, 639
(2016
).17.
T.
Schwabe
, J. Chem. Phys.
145
, 154105
(2016
).18.
A.
Koide
, J. Phys. B: At. Mol. Phys.
9
, 3173
(1976
).19.
E. R.
Johnson
and A. D.
Becke
, J. Chem. Phys.
124
, 174104
(2006
).20.
P.
Jurečka
, J.
Černý
, P.
Hobza
, and D. R.
Salahub
, J. Comput. Chem.
28
, 555
(2007
).21.
J.
Tao
, J. P.
Perdew
, and A.
Ruzsinszky
, Proc. Natl. Acad. Sci. U. S. A.
109
, 18
(2012
).22.
J.
Tao
, Y.
Fang
, P.
Hao
, G. E.
Scuseria
, A.
Ruzsinszky
, and J. P.
Perdew
, J. Chem. Phys.
142
, 024312
(2015
).23.
H.
Schröder
and T.
Schwabe
, J. Comput. Chem.
37
, 2052
(2016
).24.
M.
Stöhr
, G. S.
Michelitsch
, J. C.
Tully
, K.
Reuter
, and R. J.
Maurer
, J. Chem. Phys.
144
, 151101
(2016
).25.
P.
Pyykkö
and M.
Atsumi
, Chem. - Eur. J.
15
, 186
(2009
).26.
A. D.
Becke
, Phys. Rev. A
38
, 3098
(1988
).27.
J. P.
Perdew
, Phys. Rev. B
33
, 8822
(1986
).28.
J. P.
Perdew
, Phys. Rev. B
34
, 7406
(1986
).29.
C.
Lee
, W.
Yang
, and R. G.
Parr
, Phys. Rev. B
37
, 785
(1988
).30.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).31.
J.
Tao
, J. P.
Perdew
, V. N.
Staroverov
, and G. E.
Scuseria
, Phys. Rev. Lett.
91
, 146401
(2003
).32.
A. D.
Becke
, J. Chem. Phys.
98
, 5648
(1993
).33.
P.
Stephens
, F. J.
Devlin
, C. F.
Chabalowski
, and M. J.
Frisch
, J. Phys. Chem.
98
, 11623
(1994
).34.
C.
Adamo
and V.
Barone
, J. Chem. Phys.
110
, 6158
(1999
).35.
Y.
Zhao
and D. G.
Truhlar
, J. Phys. Chem. A
109
, 5656
(2005
).36.
S.
Grimme
and J. Chem. Phys.
124
, 034108
(2006
).37.
TURBOMOLE, V7.1, 2016, developed by University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, available from http://www.turbomole.com.
38.
M.
Häser
and R.
Ahlrichs
, J. Comput. Chem.
10
, 104
(1989
).39.
M.
von Arnim
and R.
Ahlrichs
, J. Chem. Phys.
111
, 9183
(1999
).40.
F.
Weigend
and R.
Ahlrichs
, Phys. Chem. Chem. Phys.
7
, 3297
(2005
).41.
O.
Treutler
and R.
Ahlrichs
, J. Chem. Phys.
102
, 346
(1995
).42.
J.
Rezáč
, K. E.
Riley
, and P.
Hobza
, J. Chem. Theory Comput.
7
, 2427
(2011
).43.
M.
Bühl
and H.
Kabrede
, J. Chem. Theory Comput.
2
, 1282
(2006
).44.
T. S.
Cameron
, R. J.
Deeth
, I.
Dionne
, H.
Du
, H.
Donald
, B.
Jenkins
, I.
Krossing
, J.
Passmore
, and H. K.
Roobottom
, Inorg. Chem.
39
, 5614
(2000
).45.
T.
Schwabe
and S.
Grimme
, J. Phys. Chem. A
113
, 3005
(2009
).© 2017 Author(s).
2017
Author(s)
You do not currently have access to this content.
