-
2
-
-
5844422302
-
-
10.1103/PhysRevB.46.6700
-
H. Stoll, Phys. Rev. B 46, 6700 (1992). 10.1103/PhysRevB.46.6700
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6700
-
-
Stoll, H.1
-
6
-
-
34248164602
-
-
10.1021/jp0671042
-
D. Fedorov, T. Ishida, M. Uebayasi, and K. Kitaura, J. Phys. Chem. A 111, 2722 (2007). 10.1021/jp0671042
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 2722
-
-
Fedorov, D.1
Ishida, T.2
Uebayasi, M.3
Kitaura, K.4
-
7
-
-
0000721543
-
-
10.1016/S0009-2614(99)00874-X
-
K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999). 10.1016/S0009-2614(99)00874-X
-
(1999)
Chem. Phys. Lett.
, vol.313
, pp. 701
-
-
Kitaura, K.1
Ikeo, E.2
Asada, T.3
Nakano, T.4
Uebayasi, M.5
-
9
-
-
77950178260
-
-
10.1021/ct900442b
-
S. Pruitt, D. Fedorov, K. Kitaura, and M. Gordon, J. Chem. Theory Comput. 6, 1 (2010). 10.1021/ct900442b
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1
-
-
Pruitt, S.1
Fedorov, D.2
Kitaura, K.3
Gordon, M.4
-
12
-
-
33748680138
-
-
10.1063/1.2339019
-
V. Ganesh, R. Dongare, P. Balanarayan, and S. Gadre, J. Chem. Phys. 125, 104109 (2006). 10.1063/1.2339019
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 104109
-
-
Ganesh, V.1
Dongare, R.2
Balanarayan, P.3
Gadre, S.4
-
14
-
-
77957573184
-
-
10.1002/jcc.21533
-
A. Rahalkar, M. Katouda, S. Gadre, and S. Nagase, J. Comput. Chem. 31, 2405 (2010). 10.1002/jcc.21533
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 2405
-
-
Rahalkar, A.1
Katouda, M.2
Gadre, S.3
Nagase, S.4
-
15
-
-
77949403338
-
-
10.1063/1.3324702
-
S. Yeole and S. Gadre, J. Chem. Phys. 132, 094102 (2010). 10.1063/1.3324702
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 094102
-
-
Yeole, S.1
Gadre, S.2
-
16
-
-
84868706557
-
-
10.1063/1.4762560
-
O. Sode and S. Hirata, J. Chem. Phys. 137, 174104 (2012). 10.1063/1.4762560
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 174104
-
-
Sode, O.1
Hirata, S.2
-
18
-
-
84655171824
-
-
10.1021/cr200093j
-
M. Gordon, D. Fedorov, S. Pruitt, and L. Slipchenko, Chem. Rev. 112, 632 (2012). 10.1021/cr200093j
-
(2012)
Chem. Rev.
, vol.112
, pp. 632
-
-
Gordon, M.1
Fedorov, D.2
Pruitt, S.3
Slipchenko, L.4
-
21
-
-
31144441067
-
-
10.1021/jp962071j
-
M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, and K. Morokuma, J. Phys. Chem. 100, 19357 (1996). 10.1021/jp962071j
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19357
-
-
Svensson, M.1
Humbel, S.2
Froese, R.D.J.3
Matsubara, T.4
Sieber, S.5
Morokuma, K.6
-
23
-
-
0041468782
-
-
10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C
-
T. Vreven and K. Morokuma, J. Comput. Chem. 21, 1419 (2000). 10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1419
-
-
Vreven, T.1
Morokuma, K.2
-
24
-
-
84962383337
-
-
10.1063/1.1376127
-
T. Vreven, B. Mennucci, C. da Silva, K. Morokuma, and J. Tomasi, J. Chem. Phys. 115, 62 (2001). 10.1063/1.1376127
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 62
-
-
Vreven, T.1
Mennucci, B.2
Da Silva, C.3
Morokuma, K.4
Tomasi, J.5
-
25
-
-
0037473497
-
-
10.1002/jcc.10156
-
T. Vreven, K. Morokuma, Ö. Farkas, H. Schlegel, and M. Frisch, J. Comput. Chem. 24, 760 (2003). 10.1002/jcc.10156
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 760
-
-
Vreven, T.1
Morokuma, K.2
Farkas, Ö.3
Schlegel, H.4
Frisch, M.5
-
27
-
-
18244369811
-
-
10.1080/00268970512331317291
-
B. W. Hopkins and G. S. Tschumper, Mol. Phys. 103, 309 (2005). 10.1080/00268970512331317291
-
(2005)
Mol. Phys.
, vol.103
, pp. 309
-
-
Hopkins, B.W.1
Tschumper, G.S.2
-
29
-
-
33746357628
-
-
10.1016/j.cplett.2006.06.021
-
G. S. Tschumper, Chem. Phys. Lett. 427, 185 (2006). 10.1016/j.cplett. 2006.06.021
-
(2006)
Chem. Phys. Lett.
, vol.427
, pp. 185
-
-
Tschumper, G.S.1
-
30
-
-
38849152325
-
-
10.1080/00268970701633126
-
A. M. ElSohly, C. L. Shaw, M. E. Guice, B. D. Smith, and G. S. Tschumper, Mol. Phys. 105, 2777 (2007). 10.1080/00268970701633126
-
(2007)
Mol. Phys.
, vol.105
, pp. 2777
-
-
Elsohly, A.M.1
Shaw, C.L.2
Guice, M.E.3
Smith, B.D.4
Tschumper, G.S.5
-
31
-
-
79961081434
-
-
10.1063/1.3609922
-
D. M. Bates, J. R. Smith, T. Janowski, and G. S. Tschumper, J. Chem. Phys. 135, 044123 (2011). 10.1063/1.3609922
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 044123
-
-
Bates, D.M.1
Smith, J.R.2
Janowski, T.3
Tschumper, G.S.4
-
35
-
-
77957018618
-
-
10.1016/j.cplett.2010.08.033
-
W. Guo, A. Wu, and X. Xu, Chem. Phys. Lett. 498, 203 (2010). 10.1016/j.cplett.2010.08.033
-
(2010)
Chem. Phys. Lett.
, vol.498
, pp. 203
-
-
Guo, W.1
Wu, A.2
Xu, X.3
-
38
-
-
65149106039
-
-
10.1063/1.3121323
-
G. Beran, J. Chem. Phys. 130, 164115 (2009). 10.1063/1.3121323
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 164115
-
-
Beran, G.1
-
41
-
-
83755186616
-
-
10.1063/1.3664730
-
U. Góra, R. Podeszwa, W. Cencek, and K. Szalewicz, J. Chem. Phys. 135, 224102 (2011). 10.1063/1.3664730
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 224102
-
-
Góra, U.1
Podeszwa, R.2
Cencek, W.3
Szalewicz, K.4
-
43
-
-
0034662896
-
-
10.1016/S0301-0104(00)00189-0
-
S. Xantheas, Chem. Phys. 258, 225 (2000). 10.1016/S0301-0104(00)00189-0
-
(2000)
Chem. Phys.
, vol.258
, pp. 225
-
-
Xantheas, S.1
-
44
-
-
33746614482
-
-
10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
47
-
-
7544226593
-
-
10.1016/0009-2614(69)80118-1
-
H. B. Jansen and P. Ros, Chem. Phys. Lett. 3, 140 (1969). 10.1016/0009-2614(69)80118-1
-
(1969)
Chem. Phys. Lett.
, vol.3
, pp. 140
-
-
Jansen, H.B.1
Ros, P.2
-
48
-
-
84890021933
-
-
10.1080/00268977000101561
-
S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
-
(1970)
Mol. Phys.
, vol.19
, pp. 553
-
-
Boys, S.F.1
Bernardi, F.2
-
49
-
-
84903363572
-
-
with contributions from, and the integral packages MOLECULE , PROPS , ABACUS , and ECP routines by
-
J. Stanton, J. Gauss, M. Harding, and P. 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, L. A. Mück, 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, For the current version see http://www.cfour.de.
-
-
-
Stanton, J.1
Gauss, J.2
Harding, M.3
Szalay, P.4
Auer, A.A.5
Bartlett, R.J.6
Benedikt, U.7
Berger, C.8
Bernholdt, D.E.9
Bomble, Y.J.10
Cheng, L.11
Christiansen, O.12
Heckert, M.13
Heun, O.14
Huber, C.15
Jagau, T.-C.16
Jonsson, D.17
Jusélius, J.18
Klein, K.19
Lauderdale, W.J.20
Matthews, D.A.21
Metzroth, T.22
Mück, L.A.23
O'Neill, D.P.24
Price, D.R.25
Prochnow, E.26
Ruud, K.27
Schiffmann, F.28
Schwalbach, W.29
Stopkowicz, S.30
Tajti, A.31
Vázquez, J.32
Wang, F.33
Watts, J.D.34
Almlöf, J.35
Taylor, P.R.36
Taylor, P.R.37
Helgaker, T.38
Jensen, H.J.Aa.39
Jørgensen, P.40
Olsen, J.41
Mitin, A.V.42
Van Wüllen, C.43
more..
-
50
-
-
3242888386
-
-
Sandia National Laboratories, Livermore, CA, USA; see.
-
C. L. Janssen, I. B. Nielsen, M. L. Leininger, E. F. Valeev, and E. T. Seidl, " The massively parallel quantum chemistry program (mpqc) version 2.3.1.," Sandia National Laboratories, Livermore, CA, USA; see http://www.mpqc.org (2004).
-
(2004)
The Massively Parallel Quantum Chemistry Program (Mpqc) Version 2.3.1
-
-
Janssen, C.L.1
Nielsen, I.B.2
Leininger, M.L.3
Valeev, E.F.4
Seidl, E.T.5
-
51
-
-
70450206724
-
-
Revision B.1, Gaussian, Inc., Wallingford, CT.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 09, Revision B.1, Gaussian, Inc., Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
52
-
-
84903363573
-
-
See supplementary material at http://dx.doi.org/10.1063/1.4829463 E-JCPSA6-139-028343 for additional tables of CCSD(T) frequencies and summaries of deviations relative to CCSD(T) computations.
-
-
-
-
54
-
-
24844431579
-
-
10.1063/1.470439
-
M. Schütz, W. Klopper, H. Lüthi, and S. Leutwyler, J. Chem. Phys. 103, 6114 (1995). 10.1063/1.470439
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 6114
-
-
Schütz, M.1
Klopper, W.2
Lüthi, H.3
Leutwyler, S.4
-
56
-
-
11144321657
-
-
10.1063/1.1799931
-
J. A. Anderson, K. Crager, L. Fedoroff, and G. S. Tschumper, J. Chem. Phys. 121, 11023 (2004). 10.1063/1.1799931
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 11023
-
-
Anderson, J.A.1
Crager, K.2
Fedoroff, L.3
Tschumper, G.S.4
|