-
8
-
-
84990672948
-
-
L. Fan, L. Versluis, T. Ziegler, E. J. Baerends, and W. Ravenek, Int. J. Quantum Chem. S22, 173 (1988);
-
(1988)
Int. J. Quantum Chem.
, vol.22
, pp. 173
-
-
Fan, L.1
Versluis, L.2
Ziegler, T.3
Baerends, E.J.4
Ravenek, W.5
-
9
-
-
0000721485
-
-
in The Challenge of the d and f electrons, edited by D. R. Salahub and M. C. Zerner ACS, Washington, D.C.
-
A. D. Becke, in The Challenge of the d and f electrons, edited by D. R. Salahub and M. C. Zerner, ACS Symposium Series 394 (ACS, Washington, D.C., 1989), p. 165;
-
(1989)
ACS Symposium Series 394
, pp. 165
-
-
Becke, A.D.1
-
16
-
-
0013344489
-
-
S. Hirata, H. Yoshida, H. Torii, and M. Tasumi, J. Chem. Phys. 103, 8955 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8955
-
-
Hirata, S.1
Yoshida, H.2
Torii, H.3
Tasumi, M.4
-
24
-
-
36449002758
-
-
J. Guan, P. Duffy, J. T. Carter, D. P. Chong, K. C. Casida, M. E. Casida, and M. Wrinn, J. Chem. Phys. 98, 4753 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 4753
-
-
Guan, J.1
Duffy, P.2
Carter, J.T.3
Chong, D.P.4
Casida, K.C.5
Casida, M.E.6
Wrinn, M.7
-
25
-
-
0000617607
-
-
S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.210
, pp. 261
-
-
Colwell, S.M.1
Murray, C.W.2
Handy, N.C.3
Amos, R.D.4
-
32
-
-
0029276069
-
-
D. A. Dixon, B. E. Chase, G. Fitzgerald, and N. Matsuzawa, J. Phys. Chem. 99, 4486 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 4486
-
-
Dixon, D.A.1
Chase, B.E.2
Fitzgerald, G.3
Matsuzawa, N.4
-
36
-
-
0000174628
-
-
S. J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 3142
-
-
Van Gisbergen, S.J.A.1
Osinga, V.P.2
Gritsenko, O.V.3
Van Leeuwen, R.4
Snijders, J.G.5
Baerends, E.J.6
-
37
-
-
1542579273
-
-
in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S. P. Karna and A. T. Yeates ACS, Washington, D.C.
-
B. I. Dunlap and S. P. Karna, in Theoretical and Computational Modeling of NLO and Electronic Materials, edited by S. P. Karna and A. T. Yeates, ACS Symposium Series 628 (ACS, Washington, D.C., 1996), p. 164.
-
(1996)
ACS Symposium Series 628
, pp. 164
-
-
Dunlap, B.I.1
Karna, S.P.2
-
42
-
-
0000621478
-
-
S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
-
(1998)
Phys. Rev. a
, vol.57
, pp. 2556
-
-
Van Gisbergen, S.J.A.1
Kootstra, F.2
Schipper, P.R.T.3
Gritsenko, O.V.4
Snijders, J.G.5
Baerends, E.J.6
-
45
-
-
0029291951
-
-
B. Kirtman, J. L. Toto, K. A. Robins, and M. Hasan, J. Chem. Phys. 102, 5350 (1995).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 5350
-
-
Kirtman, B.1
Toto, J.L.2
Robins, K.A.3
Hasan, M.4
-
46
-
-
0000581066
-
-
S. P. Karna, G. B. Talapatra, W. M. K. P. Wijekoon, and P. N. Prasad, Phys. Rev. A 45, 2763 (1992).
-
(1992)
Phys. Rev. a
, vol.45
, pp. 2763
-
-
Karna, S.P.1
Talapatra, G.B.2
Wijekoon, W.M.K.P.3
Prasad, P.N.4
-
47
-
-
0001052676
-
-
Y. Luo, H. Ågren, H. Koch, P. Jørgensen, and T. Helgaker, Phys. Rev. B 51, 14949 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 14949
-
-
Luo, Y.1
Ågren, H.2
Koch, H.3
Jørgensen, P.4
Helgaker, T.5
-
48
-
-
0001076322
-
-
M. Hasan, S. J. Kim, J. L. Toto, and B. Kirtman, J. Chem. Phys. 105, 186 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 186
-
-
Hasan, M.1
Kim, S.J.2
Toto, J.L.3
Kirtman, B.4
-
49
-
-
0001927936
-
-
J. L. Toto, T. T. Toto, C. P. de Melo, M. Hasan, and B. Kirtman, Chem. Phys. Lett. 244, 59 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 59
-
-
Toto, J.L.1
Toto, T.T.2
De Melo, C.P.3
Hasan, M.4
Kirtman, B.5
-
50
-
-
0000082356
-
-
B. Champagne, D. H. Mosley, M. Vračko, and J. M. André, Phys. Rev. A 52, 178 (1995).
-
(1995)
Phys. Rev. a
, vol.52
, pp. 178
-
-
Champagne, B.1
Mosley, D.H.2
Vračko, M.3
André, J.M.4
-
51
-
-
10944231706
-
-
B. Champagne, D. H. Mosley, M. Vračko, and J. M. André, Phys. Rev. A 52, 1039 (1995).
-
(1995)
Phys. Rev. a
, vol.52
, pp. 1039
-
-
Champagne, B.1
Mosley, D.H.2
Vračko, M.3
André, J.M.4
-
56
-
-
0002002831
-
-
For a recent review covering material through part of 1997 see
-
For a recent review covering material through part of 1997 see B. Kirtman and B. Champagne, Int. Rev. Phys. Chem. 16, 389 (1997).
-
(1997)
Int. Rev. Phys. Chem.
, vol.16
, pp. 389
-
-
Kirtman, B.1
Champagne, B.2
-
57
-
-
0001204948
-
-
For example, see
-
For example, see P. W. Langhoff, M. Karplus, and R. P. Hurst, J. Chem. Phys. 44, 505 (1966);
-
(1966)
J. Chem. Phys.
, vol.44
, pp. 505
-
-
Langhoff, P.W.1
Karplus, M.2
Hurst, R.P.3
-
62
-
-
0001417828
-
-
See for instance
-
See for instance, R. Fournier, J. Andzelm, and D. R. Salahub, J. Chem. Phys. 90, 6371 (1989);
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 6371
-
-
Fournier, R.1
Andzelm, J.2
Salahub, D.R.3
-
64
-
-
84893169025
-
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jansen, S. Koseki, M. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jansen, J.H.6
Koseki, S.7
Matsunaga, M.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
67
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
GAUSSIAN 94, Revision B.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1995).
-
(1995)
GAUSSIAN 94, Revision B.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
76
-
-
84990673642
-
-
P. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Int. J. Quantum Chem. S26, 319 (1992).
-
(1992)
Int. J. Quantum Chem.
, vol.26
, pp. 319
-
-
Gill, P.W.1
Johnson, B.G.2
Pople, J.A.3
Frisch, M.J.4
-
83
-
-
0002540273
-
-
in edited by E. Clementi and G. Corongiu STEF, Cagliari
-
C. F. Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, in Methods and Techniques in Computational Chemistry, edited by E. Clementi and G. Corongiu (STEF, Cagliari, 1995), p. 305.
-
(1995)
Methods and Techniques in Computational Chemistry
, pp. 305
-
-
Guerra, C.F.1
Visser, O.2
Snijders, J.G.3
Te Velde, G.4
Baerends, E.J.5
-
84
-
-
0003899196
-
-
in Density Functional Theory, edited by R. F. Nalewajski Springer, Heidelberg
-
E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory, edited by R. F. Nalewajski, Topics in Current Chemistry (Springer, Heidelberg, 1996).
-
(1996)
Topics in Current Chemistry
-
-
Gross, E.K.U.1
Dobson, J.F.2
Petersilka, M.3
-
87
-
-
22244437049
-
-
Basis and fit sets are available on-line at
-
Basis and fit sets are available on-line at http://www.scm.com/Doc/atomicdata.
-
-
-
-
89
-
-
22244456527
-
-
unpublished results
-
B. Champagne, unpublished results.
-
-
-
Champagne, B.1
-
92
-
-
22244490771
-
-
in edited by J. Jortner et al. D. Reidel, Dordrecht
-
J. M. André, in Large Finite Systems, edited by J. Jortner et al. (D. Reidel, Dordrecht, 1987) p. 277.
-
(1987)
Large Finite Systems
, pp. 277
-
-
André, J.M.1
-
100
-
-
0000349269
-
-
Y. Li, J. B. Krieger, M. R. Norman, and G. J. Iafrate, Phys. Rev. B 44, 10437 (1991).
-
(1991)
Phys. Rev. B
, vol.44
, pp. 10437
-
-
Li, Y.1
Krieger, J.B.2
Norman, M.R.3
Iafrate, G.J.4
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