-
1
-
-
10644250257
-
-
10.1103/PhysRev.136.B864
-
P. Hohenberg and W. Kohn, Phys. Rev. 136, B–864 (1964).10.1103/PhysRev.136.B864
-
(1964)
Phys. Rev.
, vol.136
, pp. B-864
-
-
Hohenberg, P.1
Kohn, W.2
-
2
-
-
0042113153
-
-
10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. A1133
-
-
Kohn, W.1
Sham, L.J.2
-
5
-
-
0041378230
-
-
10.1063/1.1589733
-
A. D. Becke, J. Chem. Phys. 119, 2972 (2003).10.1063/1.1589733
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2972
-
-
Becke, A.D.1
-
8
-
-
0035841952
-
-
10.1080/00268970110083564
-
D. Cremer, Mol. Phys. 99, 1899 (2001).10.1080/00268970110083564
-
(2001)
Mol. Phys.
, vol.99
, pp. 1899
-
-
Cremer, D.1
-
9
-
-
36049055044
-
-
10.1103/PhysRev.184.672
-
J. Slater, J. Mann, T. Wilson, and J. Wood, Phys. Rev. 184, 672 (1969).10.1103/PhysRev.184.672
-
(1969)
Phys. Rev.
, vol.184
, pp. 672
-
-
Slater, J.1
Mann, J.2
Wilson, T.3
Wood, J.4
-
10
-
-
10044230569
-
-
10.1103/PhysRevA.26.1200
-
M. Levy, Phys. Rev. A 26, 1200 (1982).10.1103/PhysRevA.26.1200
-
(1982)
Phys. Rev. A
, vol.26
, pp. 1200
-
-
Levy, M.1
-
16
-
-
0001649670
-
-
10.1016/S0009-2614(99)00336-X
-
M. Filatov and S. Shaik, Chem. Phys. Lett. 304, 429 (1999).10.1016/S0009-2614(99)00336-X
-
(1999)
Chem. Phys. Lett.
, vol.304
, pp. 429
-
-
Filatov, M.1
Shaik, S.2
-
18
-
-
0006751281
-
-
10.1016/S0009-2614(00)01257-4
-
M. Filatov and S. Shaik, Chem. Phys. Lett. 332, 409 (1999).10.1016/S0009-2614(00)01257-4
-
(1999)
Chem. Phys. Lett.
, vol.332
, pp. 409
-
-
Filatov, M.1
Shaik, S.2
-
19
-
-
0001155579
-
-
10.1016/S0009-2614(99)00965-3
-
M. Filatov, S. Shaik, M. Woeller, S. Grimme, and S. Peyerimhoff, Chem. Phys. Lett. 316, 135 (2000).10.1016/S0009-2614(99)00965-3
-
(2000)
Chem. Phys. Lett.
, vol.316
, pp. 135
-
-
Filatov, M.1
Shaik, S.2
Woeller, M.3
Grimme, S.4
Peyerimhoff, S.5
-
21
-
-
0035959083
-
-
10.1103/PhysRevLett.87.093001
-
C. A. Ullrich and W. Kohn, Phys. Rev. Lett. 87, 093001 (2001).10.1103/PhysRevLett.87.093001
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 093001
-
-
Ullrich, C.A.1
Kohn, W.2
-
24
-
-
44749092186
-
-
10.1016/j.chemphys.2008.01.018
-
E. V. Beck, E. A. Stahlberg, L. W. Burggraf, and J.-P. Blaudeau, Chem. Phys. 349, 158 (2008).10.1016/j.chemphys.2008.01.018
-
(2008)
Chem. Phys.
, vol.349
, pp. 158
-
-
Beck, E.V.1
Stahlberg, E.A.2
Burggraf, L.W.3
Blaudeau, J.-P.4
-
33
-
-
84990700770
-
-
10.1002/qua.560340811
-
A. Savin, Int. J. Quantum. Chem. 22, 59 (1988).10.1002/qua.560340811
-
(1988)
Int. J. Quantum. Chem.
, vol.22
, pp. 59
-
-
Savin, A.1
-
35
-
-
0003442182
-
-
edited by J. Labanowski and J. Andzelm (Springer-Verlag, New York
-
A. Savin, in Density Functional Methods in Chemistry, edited by J. Labanowski and J. Andzelm (Springer-Verlag, New York, 1991), p. 213.
-
(1991)
Density Functional Methods in Chemistry
, pp. 213
-
-
Savin, A.1
-
37
-
-
33947681321
-
-
10.1103/PhysRevA.75.032519
-
C. Gutlé and A. Savin, Phys. Rev. A 75, 032519 (2007).10.1103/PhysRevA.75.032519
-
(2007)
Phys. Rev. A
, vol.75
, pp. 032519
-
-
Gutlé, C.1
Savin, A.2
-
39
-
-
0001005625
-
-
10.1016/0301-0104(92)80183-V
-
E. Kraka, Chem. Phys. 161, 141 (1992).10.1016/0301-0104(92)80183-V
-
(1992)
Chem. Phys.
, vol.161
, pp. 141
-
-
Kraka, E.1
-
40
-
-
0003025503
-
-
edited by Z. Maksic and M. Eckert-Maksic (Ellis Horwood, Chichester
-
E. Kraka, D. Cremer, and S. Nordholm, in Molecules in Natural Science and Biomedicine, edited by Z. Maksic and M. Eckert-Maksic (Ellis Horwood, Chichester, 1992), p. 351.
-
(1992)
Molecules in Natural Science and Biomedicine
, pp. 351
-
-
Kraka, E.1
Cremer, D.2
Nordholm, S.3
-
41
-
-
0003165696
-
-
10.1016/S0009-2614(99)00011-1
-
W. Wu and S. Shaik, Chem. Phys. Lett. 301, 37 (1999).10.1016/S0009-2614(99)00011-1
-
(1999)
Chem. Phys. Lett.
, vol.301
, pp. 37
-
-
Wu, W.1
Shaik, S.2
-
42
-
-
0038441848
-
-
10.1016/S0009-2614(03)00908-4
-
H. Stoll, Chem. Phys. Lett. 376, 141 (2003).10.1016/S0009-2614(03)00908-4
-
(2003)
Chem. Phys. Lett.
, vol.376
, pp. 141
-
-
Stoll, H.1
-
43
-
-
84860743125
-
-
10.1021/ct200803h
-
F. Ying, P. Su, Z. Chen, S. Shaik, and W. Wu, J. Chem. Theory Comput. 8, 1608 (2012).10.1021/ct200803h
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1608
-
-
Ying, F.1
Su, P.2
Chen, Z.3
Shaik, S.4
Wu, W.5
-
48
-
-
0038163935
-
-
10.1080/0026897021000037672
-
J. J. W. McDouall, Mol. Phys. 101, 361 (2003).10.1080/0026897021000037672
-
(2003)
Mol. Phys.
, vol.101
, pp. 361
-
-
McDouall, J.J.W.1
-
49
-
-
0032379744
-
-
10.1007/s002140050315
-
P. Borowski, K. D. Jordan, J. Nichols, and P. Nachtigall, Theor. Chem. Acc. 99, 135 (1998).10.1007/s002140050315
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 135
-
-
Borowski, P.1
Jordan, K.D.2
Nichols, J.3
Nachtigall, P.4
-
52
-
-
27744524685
-
-
10.1080/00268970512331318858
-
J. Gräfenstein and D. Cremer, Mol. Phys. 103, 279 (2005).10.1080/00268970512331318858
-
(2005)
Mol. Phys.
, vol.103
, pp. 279
-
-
Gräfenstein, J.1
Cremer, D.2
-
54
-
-
33750925504
-
-
10.1002/qua.21151
-
K. Nakata, T. Ukai, S. Yamanaka, T. Takada, and K. Yamaguchi, Int. J. Quantum. Chem. 106, 3325 (2006).10.1002/qua.21151
-
(2006)
Int. J. Quantum. Chem.
, vol.106
, pp. 3325
-
-
Nakata, K.1
Ukai, T.2
Yamanaka, S.3
Takada, T.4
Yamaguchi, K.5
-
55
-
-
33750906918
-
-
10.1002/qua.21164
-
S. Yamanaka, K. Nakata, T. Ukai, T. Takada, and K. Yamaguchi, Int. J. Quantum. Chem. 106, 3312 (2006).10.1002/qua.21164
-
(2006)
Int. J. Quantum. Chem.
, vol.106
, pp. 3312
-
-
Yamanaka, S.1
Nakata, K.2
Ukai, T.3
Takada, T.4
Yamaguchi, K.5
-
56
-
-
38849181129
-
-
10.1080/00268970701618440
-
T. Ukai, K. Nakata, S. Yamanaka, T. Takada, and K. Yamaguchi, Mol. Phys. 105, 2667 (2007).10.1080/00268970701618440
-
(2007)
Mol. Phys.
, vol.105
, pp. 2667
-
-
Ukai, T.1
Nakata, K.2
Yamanaka, S.3
Takada, T.4
Yamaguchi, K.5
-
57
-
-
2542617549
-
-
10.1007/s00214-004-0568-1
-
S. Gusarov, P.-A. Malmqvist, R. Lindh, and B. O. Roos, Theor. Chim. Acc. 112, 84 (2004).10.1007/s00214-004-0568-1
-
(2004)
Theor. Chim. Acc.
, vol.112
, pp. 84
-
-
Gusarov, S.1
Malmqvist, P.-A.2
Lindh, R.3
Roos, B.O.4
-
59
-
-
35948942768
-
-
10.1002/jcc.20757
-
A. J. Pérez-Jiménez, J. M. Pérez-Jordá, I. D. P. R. Moreira, and F. Illas, J. Comput. Chem. 28, 2559 (2007).10.1002/jcc.20757
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 2559
-
-
Pérez-Jiménez, A.J.1
Pérez-Jordá, J.M.2
Moreira, I.D.P.R.3
Illas, F.4
-
66
-
-
0031590109
-
-
10.1016/S0009-2614(97)00758-6
-
T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).10.1016/S0009-2614(97)00758-6
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 151
-
-
Leininger, T.1
Stoll, H.2
Werner, H.-J.3
Savin, A.4
-
67
-
-
0037154354
-
-
10.1063/1.1430739
-
R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002).10.1063/1.1430739
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 1250
-
-
Pollet, R.1
Savin, A.2
Leininger, T.3
Stoll, H.4
-
70
-
-
85024826198
-
A second order MCSCF-DFT hybrid algorithm
-
(unpublished)
-
J. K. Pedersen and H. J. A. Jensen, “A second order MCSCF-DFT hybrid algorithm” (unpublished).
-
-
-
Pedersen, J.K.1
Jensen, H.J.A.2
-
72
-
-
68949103969
-
-
10.1063/1.3187032
-
E. Fromager, F. Réal, P. Wåhlin, U. Wahlgren, and H. J. A. Jensen, J. Chem. Phys. 131, 054107 (2009).10.1063/1.3187032
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 054107
-
-
Fromager, E.1
Réal, F.2
Wåhlin, P.3
Wahlgren, U.4
Jensen, H.J.A.5
-
76
-
-
77953226742
-
-
10.1103/PhysRevA.81.052511
-
K. Pernal, Phys. Rev. A 81, 052511 (2010).10.1103/PhysRevA.81.052511
-
(2010)
Phys. Rev. A
, vol.81
, pp. 052511
-
-
Pernal, K.1
-
80
-
-
27144445378
-
-
10.1103/PhysRevA.72.012510
-
J. G. Ángyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 72, 012510 (2005).10.1103/PhysRevA.72.012510
-
(2005)
Phys. Rev. A
, vol.72
, pp. 012510
-
-
Ángyán, J.G.1
Gerber, I.C.2
Savin, A.3
Toulouse, J.4
-
81
-
-
0001713395
-
-
10.1103/PhysRevA.32.2010
-
M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).10.1103/PhysRevA.32.2010
-
(1985)
Phys. Rev. A
, vol.32
, pp. 2010
-
-
Levy, M.1
Perdew, J.P.2
-
83
-
-
4244051761
-
-
10.1103/PhysRevA.43.4637
-
M. Levy, Phys. Rev. A 43, 4637 (1991).10.1103/PhysRevA.43.4637
-
(1991)
Phys. Rev. A
, vol.43
, pp. 4637
-
-
Levy, M.1
-
84
-
-
0000729632
-
-
10.1103/PhysRevB.48.11638
-
M. Levy and J. P. Perdew, Phys. Rev. B 48, 11638 (1993).10.1103/PhysRevB.48.11638
-
(1993)
Phys. Rev. B
, vol.48
, pp. 11638
-
-
Levy, M.1
Perdew, J.P.2
-
85
-
-
11144255959
-
-
10.1063/1.470829
-
A. D. Becke, J. Chem. Phys. 104, 1040 (1996).10.1063/1.470829
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 1040
-
-
Becke, A.D.1
-
86
-
-
0003833820
-
-
edited by R. Nalewajski (Springer-Verlag, Berlin
-
M. Ernzerhof, J. P. Perdew, and K. Burke, in Density Functional Theory, edited by R. Nalewajski (Springer-Verlag, Berlin, 1996).
-
(1996)
Density Functional Theory
-
-
Ernzerhof, M.1
Perdew, J.P.2
Burke, K.3
-
87
-
-
49749146750
-
-
10.1103/PhysRevA.78.022504
-
E. Fromager and H. J. A. Jensen, Phys. Rev. A 78, 022504 (2008).10.1103/PhysRevA.78.022504
-
(2008)
Phys. Rev. A
, vol.78
, pp. 022504
-
-
Fromager, E.1
Jensen, H.J.A.2
-
88
-
-
49749136440
-
-
10.1103/PhysRevA.78.022510
-
J. G. Ángyán, Phys. Rev. A 78, 022510 (2008).10.1103/PhysRevA.78.022510
-
(2008)
Phys. Rev. A
, vol.78
, pp. 022510
-
-
Ángyán, J.G.1
-
89
-
-
31144454180
-
-
10.1063/1.2148954
-
S. Grimme, J. Chem. Phys. 124, 034108 (2006).10.1063/1.2148954
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 034108
-
-
Grimme, S.1
-
90
-
-
65649117434
-
-
10.1021/jp811054n
-
Y. Zhao, O. Tishchenko, J. R. Gour, W. Li, J. J. Lutz, P. Piecuch, and D. G. Truhlar, J. Phys. Chem. A 113, 5786 (2009).10.1021/jp811054n
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 5786
-
-
Zhao, Y.1
Tishchenko, O.2
Gour, J.R.3
Li, W.4
Lutz, J.J.5
Piecuch, P.6
Truhlar, D.G.7
-
91
-
-
70450206724
-
-
Revision A.1, Gaussian, Inc., Wallingford, CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
-
(2009)
GAUSSIAN 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
92
-
-
23344447037
-
-
see
-
C. Angeli, K. L. Bak, V. Bakken, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez et al., Dalton, a molecular electronic structure program, Release Dalton 2011 (2011), see http://daltonprogram.org.
-
(2011)
Dalton, a molecular electronic structure program, Release Dalton 2011
-
-
Angeli, C.1
Bak, K.L.2
Bakken, V.3
Christiansen, O.4
Cimiraglia, R.5
Coriani, S.6
Dahle, P.7
Dalskov, E.K.8
Enevoldsen, T.9
Fernandez, B.10
-
93
-
-
85024784573
-
-
Ph.D. dissertation (, University of Southern Denmark, Odense
-
J. K. Pedersen, Ph.D. dissertation (University of Southern Denmark, Odense, 2004).
-
(2004)
-
-
Pedersen, J.K.1
-
96
-
-
4444248705
-
-
10.1016/0301-0104(86)80169-0
-
H. J. A. Jensen and H. Agren, Chem. Phys. 104, 229 (1986).10.1016/0301-0104(86)80169-0
-
(1986)
Chem. Phys.
, vol.104
, pp. 229
-
-
Jensen, H.J.A.1
Agren, H.2
-
98
-
-
0347090848
-
-
10.1063/1.453884
-
H. J. A. Jensen, P. Jørgensen, H. Agren, and J. Olsen, J. Chem. Phys. 88, 3834 (1988).10.1063/1.453884
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 3834
-
-
Jensen, H.J.A.1
Jørgensen, P.2
Agren, H.3
Olsen, J.4
-
101
-
-
4243553426
-
-
10.1103/PhysRevA.38.3098
-
A. D. Becke, Phys. Rev. A 38, 3098 (1988).10.1103/PhysRevA.38.3098
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
106
-
-
78449296532
-
-
10.1021/jp108302y
-
T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, and K. Yamaguchi, J. Phys. Chem. A 114, 12116 (2010).10.1021/jp108302y
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 12116
-
-
Saito, T.1
Nishihara, S.2
Kataoka, Y.3
Nakanishi, Y.4
Kitagawa, Y.5
Kawakami, T.6
Yamanaka, S.7
Okumura, M.8
Yamaguchi, K.9
-
107
-
-
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
-
110
-
-
26844534384
-
-
10.1063/1.438955
-
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).10.1063/1.438955
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
112
-
-
6944251055
-
-
10.1103/PhysRev.46.618
-
C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).10.1103/PhysRev.46.618
-
(1934)
Phys. Rev.
, vol.46
, pp. 618
-
-
Møller, C.1
Plesset, M.S.2
-
113
-
-
6344235244
-
-
10.1016/0009-2614(92)85354-D
-
K. Hirao, Chem. Phys. Lett. 190, 374 (1992).10.1016/0009-2614(92)85354-D
-
(1992)
Chem. Phys. Lett.
, vol.190
, pp. 374
-
-
Hirao, K.1
-
115
-
-
0001187303
-
-
10.1016/S0009-2614(98)01201-9
-
C. Adamo and V. Barone, Chem. Phys. Lett. 298, 113 (1998).10.1016/S0009-2614(98)01201-9
-
(1998)
Chem. Phys. Lett.
, vol.298
, pp. 113
-
-
Adamo, C.1
Barone, V.2
-
116
-
-
0031206621
-
-
10.1016/S0009-2614(97)00651-9
-
C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997).10.1016/S0009-2614(97)00651-9
-
(1997)
Chem. Phys. Lett.
, vol.274
, pp. 242
-
-
Adamo, C.1
Barone, V.2
-
117
-
-
0000189651
-
-
10.1063/1.464913
-
A. D. Becke, J. Chem. Phys. 98, 5648 (1993).10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
118
-
-
0000106496
-
-
10.1016/0009-2614(94)00570-2
-
V. Barone and C. Adamo, Chem. Phys. Lett. 224, 432 (1994).10.1016/0009-2614(94)00570-2
-
(1994)
Chem. Phys. Lett.
, vol.224
, pp. 432
-
-
Barone, V.1
Adamo, C.2
-
119
-
-
33749536888
-
-
10.1016/j.chemphys.2006.05.020
-
E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin, Chem. Phys. 329, 276 (2006).10.1016/j.chemphys.2006.05.020
-
(2006)
Chem. Phys.
, vol.329
, pp. 276
-
-
Goll, E.1
Werner, H.-J.2
Stoll, H.3
Leininger, T.4
Gori-Giorgi, P.5
Savin, A.6
-
123
-
-
0035934184
-
-
10.1063/1.1383587
-
H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001).10.1063/1.1383587
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3540
-
-
Iikura, H.1
Tsuneda, T.2
Yanai, T.3
Hirao, K.4
-
128
-
-
37149001842
-
-
10.1063/1.2822021
-
T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Phys. 127, 221103 (2007).10.1063/1.2822021
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 221103
-
-
Henderson, T.M.1
Izmaylov, A.F.2
Scuseria, G.E.3
Savin, A.4
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