-
11
-
-
0345491105
-
-
Lee, C., Yang, W., and Parr, R. G., 1988. Phys. Rev. B, 37:785
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
14
-
-
0002851019
-
-
Ziesche P., Eschrig H., (eds), Berlin: Akademie
-
Perdew, J. P., 1991. Electronic Structure of Solids, Edited by:Ziesche, P., and Eschrig, H., 11Berlin:Akademie.
-
(1991)
Electronic Structure of Solids
, pp. 11
-
-
Perdew, J.P.1
-
15
-
-
23244460838
-
-
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., and Fiolhais, C., 1992. Phys. Rev. B, 46:6671
-
(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
-
16
-
-
0007710280
-
-
Engel, E., Chevary, J. A., Macdonald, L. D., and Vosko, S. H., 1992. Z. Phys. D, 23:7
-
(1992)
Z. Phys. D
, vol.23
, pp. 7
-
-
Engel, E.1
Chevary, J.A.2
Macdonald, L.D.3
Vosko, S.H.4
-
20
-
-
0000467832
-
-
Laming, G. J., Termath, V., and Handy, N. C., 1993. J. chem. Phys., 99:8765
-
(1993)
J. chem. Phys.
, vol.99
, pp. 8765
-
-
Laming, G.J.1
Termath, V.2
Handy, N.C.3
-
22
-
-
0000488238
-
-
Proynov, E. I., Vela, A., and Salahub, D. R., 1994, Chem. Phys. Lett., 230, 419
-
Proynov, E. I., and Salahub, D. R., 1994. Phys. Rev. B, 49:7874 Proynov, E. I., Vela, A., and Salahub, D. R., 1994, Chem. Phys. Lett., 230, 419
-
(1994)
Phys. Rev. B
, vol.49
, pp. 7874
-
-
Proynov, E.I.1
Salahub, D.R.2
-
23
-
-
0000974145
-
-
Stewart, P. A., and Gill, P. M. W., 1995. J. Chem. Soc., Faraday Trans., 91:4337
-
(1995)
J. Chem. Soc., Faraday Trans.
, vol.91
, pp. 4337
-
-
Stewart, P.A.1
Gill, P.M.W.2
-
24
-
-
0042047938
-
-
Laming, G. J., Handy, N. C., and Miller, W. H., 1995. J. phys. Chem., 99:1880
-
(1995)
J. phys. Chem.
, vol.99
, pp. 1880
-
-
Laming, G.J.1
Handy, N.C.2
Miller, W.H.3
-
26
-
-
4243943295
-
-
Perdew, J. P., Burke, K., and Ernzerhof, M., 1996. Phys. Rev. Lett., 77:3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
27
-
-
0001474831
-
-
Koehl, R. M., Odom, G. K., and Scuseria, G. E., 1996. Molec. Phys., 87:835
-
(1996)
Molec. Phys.
, vol.87
, pp. 835
-
-
Koehl, R.M.1
Odom, G.K.2
Scuseria, G.E.3
-
31
-
-
0002666265
-
-
Neumann, R., Nobes, R. H., and Handy, N. C., 1996. Molec. Phys., 87:1
-
(1996)
Molec. Phys.
, vol.87
, pp. 1
-
-
Neumann, R.1
Nobes, R.H.2
Handy, N.C.3
-
35
-
-
0001322105
-
-
Perdew, J. P., Ernzerhof, M., and Burke, K., 1996. J. chem. Phys., 105:9982
-
(1996)
J. chem. Phys.
, vol.105
, pp. 9982
-
-
Perdew, J.P.1
Ernzerhof, M.2
Burke, K.3
-
37
-
-
0041401966
-
-
Curtiss, L. A., Raghavachari, K., Trucks, G. W., and Pople, J. A., 1991. J. chem. Phys., 94:7221
-
(1991)
J. chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
38
-
-
0038411829
-
-
Stevens, P. J., Devlin, F. J., Chablowski, C. F., and Frisch, M. J., 1994. J. phys. Chem., 98:11 623
-
(1994)
J. phys. Chem.
, vol.98
, pp. 11 623
-
-
Stevens, P.J.1
Devlin, F.J.2
Chablowski, C.F.3
Frisch, M.J.4
-
40
-
-
0014491693
-
-
Herman, F., Ortenburger, I. B., and Van Dyke, J. P., 1970, Int. J. quant. Chem. Symp., 3, 827
-
Herman, F., Van Dyke, J. P., and Ortenburger, I. B., 1969. Phys. Rev. Lett., 22:807 Herman, F., Ortenburger, I. B., and Van Dyke, J. P., 1970, Int. J. quant. Chem. Symp., 3, 827
-
(1969)
Phys. Rev. Lett.
, vol.22
, pp. 807
-
-
Herman, F.1
Van Dyke, J.P.2
Ortenburger, I.B.3
-
47
-
-
11944252202
-
-
Krieger, J. B., Li, Y., and Iafrate, G. J., 1992. Phys. Rev. A, 45:101
-
(1992)
Phys. Rev. A
, vol.45
, pp. 101
-
-
Krieger, J.B.1
Li, Y.2
Iafrate, G.J.3
-
51
-
-
0003990718
-
-
Cambridge, Cambs
-
Amos, R. D., Alberts, I. L., Andrews, J. S., Colwell, S. M., Handy, N. C., Jayatilaka, D., Knowles, P. J., Kobayashi, R., Koga, N., Laidig, K. E., Maslen, P. E., Murray, C. W., Rice, J. E., Sanz, J., Simandrias, E. D., Stone, A. J., and Su, M.-D., 1992. CADPAC5:The Cambridge Analytic Derivatives Package Cambridge, Cambs
-
(1992)
CADPAC5: The Cambridge Analytic Derivatives Package
-
-
Amos, R.D.1
Alberts, I.L.2
Andrews, J.S.3
Colwell, S.M.4
Handy, N.C.5
Jayatilaka, D.6
Knowles, P.J.7
Kobayashi, R.8
Koga, N.9
Laidig, K.E.10
Maslen, P.E.11
Murray, C.W.12
Rice, J.E.13
Sanz, J.14
Simandrias, E.D.15
Stone, A.J.16
Su, M.-D.17
-
52
-
-
84873055189
-
-
New York: Wiley–Interscience
-
Hehre, W. J., Radom, L., Von R. Schleyer, P., and Pople, J. A., 1986. Ab Initio Molecular Orbital Theory, New York:Wiley–Interscience.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Von R. Schleyer, P.3
Pople, J.A.4
-
56
-
-
36549094943
-
-
Curtiss, L. A., Jones, C., Trucks, G. W., Raghavachari, K., and Pople, J. A., 1990, J. chem. Phys., 93, 2537
-
Pople, J. A., Head-Gordon, M., Fox, D. J., Raghavachari, K., and Curtiss, L. A., 1989. J. chem. Phys., 90:5622 Curtiss, L. A., Jones, C., Trucks, G. W., Raghavachari, K., and Pople, J. A., 1990, J. chem. Phys., 93, 2537
-
(1989)
J. chem. Phys.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
57
-
-
0003990718
-
-
Cambridge, Cambs
-
Amos, R. D., Alberts, I. L., Andrews, J. S., Colwell, S. M., Handy, N. C., Jayatilaka, D., Knowles, P. J., Kobayashi, R., Laming, G. J., Lee, A. M., Maslen, P. E., Murray, C. W., Palmieri, P., Rice, J. E., Simandrias, E. D., Stone, A. J., Su, M.-D., and Tozer, D. J., 1995. CADPAC6.0:The Cambridge Analytic Derivatives Package Cambridge, Cambs
-
(1995)
CADPAC6.0: The Cambridge Analytic Derivatives Package
-
-
Amos, R.D.1
Alberts, I.L.2
Andrews, J.S.3
Colwell, S.M.4
Handy, N.C.5
Jayatilaka, D.6
Knowles, P.J.7
Kobayashi, R.8
Laming, G.J.9
Lee, A.M.10
Maslen, P.E.11
Murray, C.W.12
Palmieri, P.13
Rice, J.E.14
Simandrias, E.D.15
Stone, A.J.16
Su, M.-D.17
Tozer, D.J.18
-
58
-
-
16444375810
-
-
Johnson, B. G., Gill, P. M. W., and Pople, J. A., 1993. J. chem. Phys., 98:5612
-
(1993)
J. chem. Phys.
, vol.98
, pp. 5612
-
-
Johnson, B.G.1
Gill, P.M.W.2
Pople, J.A.3
-
59
-
-
33845554461
-
-
Kohata, K., Fukuyama, T., and Kuchitsu, K., 1982. J. phys. Chem., 86:602
-
(1982)
J. phys. Chem.
, vol.86
, pp. 602
-
-
Kohata, K.1
Fukuyama, T.2
Kuchitsu, K.3
-
61
-
-
0001677675
-
-
Edwards, T. H., Moncur, N. K., and Snyder, L. E., 1967. J. chem. Phys., 46:2139
-
(1967)
J. chem. Phys.
, vol.46
, pp. 2139
-
-
Edwards, T.H.1
Moncur, N.K.2
Snyder, L.E.3
-
62
-
-
0041710931
-
-
Kewley, R., Sastry, K. V. L. N., Winnewisser, M., and Gordy, W., 1963. J. chem. Phys., 39:2856
-
(1963)
J. chem. Phys.
, vol.39
, pp. 2856
-
-
Kewley, R.1
Sastry, K.V.L.N.2
Winnewisser, M.3
Gordy, W.4
-
65
-
-
36449005573
-
-
references therein
-
Jonas, V., and Thiel, W., 1995. J. chem. Phys., 102:8474 and references therein
-
(1995)
J. chem. Phys.
, vol.102
, pp. 8474
-
-
Jonas, V.1
Thiel, W.2
-
66
-
-
0000578810
-
-
references therein
-
Torrent, M., Gili, P., Duran, M., and Sola, M., 1996. J. chem. Phys., 104:9499 and references therein
-
(1996)
J. chem. Phys.
, vol.104
, pp. 9499
-
-
Torrent, M.1
Gili, P.2
Duran, M.3
Sola, M.4
-
69
-
-
0000109748
-
-
Curtiss, L. A., Raghavachari, K., Redfern, P. C., and Pople, J. A., 1997. J. chem. Phys., 106:1063
-
(1997)
J. chem. Phys.
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
|