-
1
-
-
40149110378
-
-
in Theory and Applications of Computational Chemistry: The First 40 Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam).
-
G. E. Scuseria and V. N. Staroverov, in Theory and Applications of Computational Chemistry: The First 40 Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005).
-
(2005)
-
-
Scuseria, G.E.1
Staroverov, V.N.2
-
2
-
-
40149103809
-
-
Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York).
-
R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
-
(1989)
-
-
Parr, R.G.1
Yang, W.2
-
3
-
-
34250817103
-
-
JCPSA6 0021-9606 10.1063/1.464304.
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
4
-
-
0000189651
-
-
JCPSA6 0021-9606 10.1063/1.464913.
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
5
-
-
0001538098
-
-
JCPSA6 0021-9606 10.1063/1.477701.
-
W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477701 109, 10107 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 10107
-
-
Yang, W.1
-
7
-
-
0001006790
-
-
JCPSA6 0021-9606 10.1063/1.480951.
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480951 112, 4020 (2000).
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 4020
-
-
Becke, A.D.1
-
8
-
-
0035841952
-
-
MOPHAM 0026-8976 10.1080/00268970110083564.
-
D. Cremer, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970110083564 99, 1899 (2001).
-
(2001)
Mol. Phys.
, vol.99
, pp. 1899
-
-
Cremer, D.1
-
9
-
-
24144451155
-
-
JCPSA6 0021-9606 10.1063/1.1904566.
-
E. J. Baerends and O. V. Gritsenko, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1904566 123, 062202 (2005).
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 062202
-
-
Baerends, E.J.1
Gritsenko, O.V.2
-
10
-
-
0041378230
-
-
JCPSA6 0021-9606 10.1063/1.1589733.
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1589733 119, 2972 (2003).
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2972
-
-
Becke, A.D.1
-
11
-
-
22944434538
-
-
JCPSA6 0021-9606 10.1063/1.1844493.
-
A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1844493 122, 064101 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 064101
-
-
Becke, A.D.1
-
12
-
-
40149094953
-
-
in Density Functional Theory and its Application to Materials, edited by V. Van Doren, C. Van Alsenoy, and P. Geerlings (American Institute of Physics, Melville).
-
J. P. Perdew and K. Schmidt, in Density Functional Theory and its Application to Materials, edited by, V. Van Doren, C. Van Alsenoy, and, P. Geerlings, (American Institute of Physics, Melville, 2001).
-
(2001)
-
-
Perdew, J.P.1
Schmidt, K.2
-
15
-
-
36048999106
-
-
JCPSA6 0021-9606 10.1063/1.2784406.
-
B. G. Janesko and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2784406 127, 164117 (2007).
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 164117
-
-
Janesko, B.G.1
Scuseria, G.E.2
-
18
-
-
33845753887
-
-
JCPSA6 0021-9606 10.1063/1.2409292.
-
O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2409292 125, 234109 (2006).
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 234109
-
-
Vydrov, O.A.1
Scuseria, G.E.2
-
19
-
-
33846095924
-
-
JCPSA6 0021-9606 10.1063/1.2428291.
-
H. Sekino, Y. Maeda, M. Kamiya, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2428291 126, 014107 (2007).
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 014107
-
-
Sekino, H.1
Maeda, Y.2
Kamiya, M.3
Hirao, K.4
-
20
-
-
0001213712
-
-
JCPSA6 0021-9606 10.1063/1.481336.
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481336 112, 7374 (2000).
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 7374
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
21
-
-
33846071565
-
-
JCPSA6 0021-9606 10.1063/1.2429058.
-
H. Bahmann, A. Rodenberg, A. V. Arbuznikov, and M. Kaupp, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2429058 126, 011103 (2007).
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 011103
-
-
Bahmann, H.1
Rodenberg, A.2
Arbuznikov, A.V.3
Kaupp, M.4
-
22
-
-
34247892460
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2007.04.020.
-
A. V. Arbuznikov and M. Kaupp, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2007.04.020 440, 160 (2007).
-
(2007)
Chem. Phys. Lett.
, vol.440
, pp. 160
-
-
Arbuznikov, A.V.1
Kaupp, M.2
-
25
-
-
0003849463
-
-
in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam)
-
A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996), pp. 327-357.
-
(1996)
, pp. 327-357
-
-
Savin, A.1
-
26
-
-
0031590109
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(97)00758-6.
-
T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00758-6 275, 151 (1997).
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 151
-
-
Leininger, T.1
Stoll, H.2
Werner, H.-J.3
Savin, A.4
-
27
-
-
0035934184
-
-
JCPSA6 0021-9606 10.1063/1.1383587.
-
H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383587 115, 3540 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3540
-
-
Iikura, H.1
Tsuneda, T.2
Yanai, T.3
Hirao, K.4
-
28
-
-
3142771297
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011.
-
T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011 393, 51 (2004).
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
29
-
-
2542450086
-
-
JCPSA6 0021-9606 10.1063/1.1688752.
-
Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1688752 120, 8425 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 8425
-
-
Tawada, Y.1
Tsuneda, T.2
Yanagisawa, S.3
Yanai, T.4
Hirao, K.5
-
30
-
-
0001474831
-
-
MOPHAM 0026-8976 10.1080/00268979650027199.
-
R. M. Koehl, G. K. Odom, and G. E. Scuseria, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979650027199 87, 835 (1996).
-
(1996)
Mol. Phys.
, vol.87
, pp. 835
-
-
Koehl, R.M.1
Odom, G.K.2
Scuseria, G.E.3
-
31
-
-
0642334655
-
-
MOPHAM 0026-8976 10.1080/002689797170347.
-
T. Van Voorhis and G. E. Scuseria, Mol. Phys. MOPHAM 0026-8976 10.1080/002689797170347 92, 601 (1997).
-
(1997)
Mol. Phys.
, vol.92
, pp. 601
-
-
Van Voorhis, T.1
Scuseria, G.E.2
-
32
-
-
0034670799
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.62.15527.
-
T. Tsuneda and K. Hirao, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.15527 62, 15527 (2000).
-
(2000)
Phys. Rev. B
, vol.62
, pp. 15527
-
-
Tsuneda, T.1
Hirao, K.2
-
33
-
-
34247355539
-
-
JCPSA6 0021-9606 10.1063/1.2721532.
-
J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2721532 126, 154105 (2007).
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 154105
-
-
Song, J.-W.1
Hirosawa, T.2
Tsuneda, T.3
Hirao, K.4
-
34
-
-
0012098975
-
-
JCPSA6 0021-9606 10.1063/1.476928.
-
M. Ernzerhof and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476928 109, 3313 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 3313
-
-
Ernzerhof, M.1
Perdew, J.P.2
-
35
-
-
0000883558
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.39.3761.
-
A. D. Becke and M. R. Roussel, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.39.3761 39, 3761 (1989).
-
(1989)
Phys. Rev. A
, vol.39
, pp. 3761
-
-
Becke, A.D.1
Roussel, M.R.2
-
36
-
-
2842565972
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.54.16533.
-
J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.16533 54, 16533 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16533
-
-
Perdew, J.P.1
Burke, K.2
Wang, Y.3
-
37
-
-
4243943295
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865, ();, Phys. Rev. Lett. PRLTAO 0031-9007 78, 1396 (1997).
-
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 78, 1396 (1997).
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
Perdew, J.P.4
Burke, K.5
Ernzerhof, M.6
-
38
-
-
40149086557
-
-
GAUSSIAN Development Version, Revision E.05, Gaussian, Inc., Wallingford, CT.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN Development Version, Revision E.05, Gaussian, Inc., Wallingford, CT, 2006.
-
(2006)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
39
-
-
0035475598
-
-
JCPSA6 0021-9606 10.1063/1.1398093.
-
F. Della Sala and A. Görling, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1398093 115, 5718 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 5718
-
-
Della Sala, F.1
Görling, A.2
-
41
-
-
0000284436
-
-
JCPSA6 0021-9606 10.1063/1.478401.
-
M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5029
-
-
Ernzerhof, M.1
Scuseria, G.E.2
-
42
-
-
0001475454
-
-
JCPSA6 0021-9606 10.1063/1.478522.
-
C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158
-
-
Adamo, C.1
Barone, V.2
-
43
-
-
0242573642
-
-
JPCAFH 1089-5639 10.1021/jp035287b, ();, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0379190 108, 1460 (2004).
-
B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp035287b 107, 8996 (2003); B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0379190 108, 1460 (2004).
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 8996
-
-
Lynch, B.J.1
Truhlar, D.G.2
Lynch, B.J.3
Truhlar, D.G.4
-
44
-
-
36549094943
-
-
JCPSA6 0021-9606 10.1063/1.456415.
-
J. A. Pople, M. Head-Gordon, J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456415 90, 5622 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, J.3
Raghavachari, K.4
Curtiss, L.A.5
-
45
-
-
0000664876
-
-
JCPSA6 0021-9606 10.1063/1.458892.
-
L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458892 93, 2537 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 2537
-
-
Curtiss, L.A.1
Jones, C.2
Trucks, G.W.3
Raghavachari, K.4
Pople, J.A.5
-
46
-
-
22244474611
-
-
JCPSA6 0021-9606 10.1063/1.476538.
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476538 109, 42 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 42
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
48
-
-
15544366274
-
-
JPCAFH 1089-5639 10.1021/jp045141s, ();, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp061040d 109, 4942 (2006).
-
Y. Zhao, N. Gónzales-García, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp045141s 109, 2012 (2005); Y. Zhao, N. Gónzales-García, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp061040d 109, 4942 (2006).
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 2012
-
-
Zhao, Y.1
Gónzales-García, N.2
Truhlar, D.G.3
Zhao, Y.4
Gónzales-García, N.5
Truhlar, D.G.6
-
49
-
-
0035147937
-
-
JCPSA6 0021-9606 10.1063/1.1321305.
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1321305 114, 108 (2001).
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 108
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
50
-
-
0000109748
-
-
JCPSA6 0021-9606 10.1063/1.473182.
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473182 106, 1063 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
52
-
-
3343014210
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.82.2544, ();, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.5179 82, 5179 (1999).
-
J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2544 82, 2544 (1999); J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 82.5179 82, 5179 (1999).
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2544
-
-
Perdew, J.P.1
Kurth, S.2
Zupan, A.3
Blaha, P.4
Perdew, J.P.5
Kurth, S.6
Zupan, A.7
Blaha, P.8
-
53
-
-
4243553426
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.38.3098.
-
A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
54
-
-
33645898818
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.45.13244.
-
J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244
-
-
Perdew, J.P.1
Wang, Y.2
-
55
-
-
23244460838
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.46.6671.
-
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
|