-
4
-
-
0003756764
-
-
Elsevier, Amsterdam
-
Theoretical and Computational Chemistry, Vol. 2, Modern Density Functional Theory; A Tool for Chemistry, edited by P. Politzer and J. Seminario (Elsevier, Amsterdam, 1995).
-
(1995)
Theoretical and Computational Chemistry, Vol. 2, Modern Density Functional Theory; A Tool for Chemistry
, vol.2
-
-
Politzer, P.1
Seminario, J.2
-
10
-
-
0002666265
-
-
For a very recent review of the different exchange correlation functionals, see e.g., R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. 87, 1 (1996).
-
(1996)
Mol. Phys.
, vol.87
, pp. 1
-
-
Neumann, R.1
Nobes, R.H.2
Handy, N.C.3
-
13
-
-
0011627473
-
-
edited by K. D. Sen and C. K. Jørgenson Springer, Berlin
-
For a detailed review of the different electronegativity scales, see: e.g., J. Mullay, in Electronegativity (Structure and Bonding, Vol. 66), edited by K. D. Sen and C. K. Jørgenson (Springer, Berlin, 1987), p. 1.
-
(1987)
Electronegativity (Structure and Bonding, Vol. 66)
, vol.66
, pp. 1
-
-
Mullay, J.1
-
14
-
-
0000882097
-
-
R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys. 69, 3801 (1978).
-
(1978)
J. Chem. Phys.
, vol.69
, pp. 3801
-
-
Parr, R.G.1
Donnelly, R.A.2
Levy, M.3
Palke, W.E.4
-
20
-
-
0345381622
-
-
edited by K. D. Sen and P. Politzer Elsevier, Amsterdam
-
P. Geerlings, W. Langenaeker, F. De Proft, and P. Geerlings, in Theoretical and Computational Chemistry, Vol. 3, edited by K. D. Sen and P. Politzer (Elsevier, Amsterdam, 1996).
-
(1996)
Theoretical and Computational Chemistry, Vol. 3
, vol.3
-
-
Geerlings, P.1
Langenaeker, W.2
De Proft, F.3
Geerlings, P.4
-
26
-
-
0006244148
-
-
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
27
-
-
0000712790
-
-
P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 197, 499 (1992).
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 499
-
-
Gill, P.M.W.1
Johnson, B.G.2
Pople, J.A.3
Frisch, M.J.4
-
28
-
-
0041401966
-
-
L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
37
-
-
0004324840
-
-
edited by J. Seminario Elsevier, New York
-
P. Geerlings, F. De Proft, and J. M. L. Martin, in Theoretical and Computational Chemistry, Vol. 5. Recent Developments in Density Functional Theory, edited by J. Seminario (Elsevier, New York, 1996).
-
(1996)
Theoretical and Computational Chemistry, Vol. 5. Recent Developments in Density Functional Theory
, vol.5
-
-
Geerlings, P.1
De Proft, F.2
Martin, J.M.L.3
-
39
-
-
0010922186
-
-
Gaussian, Inc., Pittsburgh
-
GAUSSIAN 94, Revision B.3, 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, 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, 1995.
-
(1995)
GAUSSIAN 94, Revision B.3
-
-
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
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
-
45
-
-
33751157732
-
-
P. J. Stevens, F. J. Devlin, C. F. Chablowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stevens, P.J.1
Devlin, F.J.2
Chablowski, C.F.3
Frisch, M.J.4
-
46
-
-
4143095330
-
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
47
-
-
84873055189
-
-
Wiley, New York
-
For a detailed account on these type of basis sets, see W. J. Hehre, L. Radom, P. von Ragué Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Von Ragué Schleyer, P.3
Pople, J.A.4
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