-
1
-
-
0003422992
-
-
Gaussian, Inc., Pittsburgh, PA
-
J. B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc., Pittsburgh, PA, 1993); W. J. Hehre, L. D. Burke, A. J. Shusterman, and W. J. Pietro, Experiments in Computational Organic Chemistry (Waverunction, Irvine, CA, 1993); W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, (Wiley, New York, 1985).
-
(1993)
Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian
-
-
Foresman, J.B.1
Frisch, Æ.2
-
2
-
-
0003718639
-
-
Waverunction, Irvine, CA
-
J. B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc., Pittsburgh, PA, 1993); W. J. Hehre, L. D. Burke, A. J. Shusterman, and W. J. Pietro, Experiments in Computational Organic Chemistry (Waverunction, Irvine, CA, 1993); W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, (Wiley, New York, 1985).
-
(1993)
Experiments in Computational Organic Chemistry
-
-
Hehre, W.J.1
Burke, L.D.2
Shusterman, A.J.3
Pietro, W.J.4
-
3
-
-
0003399528
-
-
Wiley, New York
-
J. B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc., Pittsburgh, PA, 1993); W. J. Hehre, L. D. Burke, A. J. Shusterman, and W. J. Pietro, Experiments in Computational Organic Chemistry (Waverunction, Irvine, CA, 1993); W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, (Wiley, New York, 1985).
-
(1985)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
4
-
-
0001085551
-
-
K. Kawaguchi and E. Hirota, J. Chem. Phys. 87, 6838 (1987); T. J. Lee, A. Bunge, and H. F. Schaefer, J. Am. Chem. Soc. 107, 137 (1985); H. P. Reisenauer, G. Maier, A. Riemann, and R. W. Hoffman, Angew. Chem., Int. Ed. Engl. 23, 641 (1984).
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 6838
-
-
Kawaguchi, K.1
Hirota, E.2
-
5
-
-
0003252480
-
-
K. Kawaguchi and E. Hirota, J. Chem. Phys. 87, 6838 (1987); T. J. Lee, A. Bunge, and H. F. Schaefer, J. Am. Chem. Soc. 107, 137 (1985); H. P. Reisenauer, G. Maier, A. Riemann, and R. W. Hoffman, Angew. Chem., Int. Ed. Engl. 23, 641 (1984).
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 137
-
-
Lee, T.J.1
Bunge, A.2
Schaefer, H.F.3
-
6
-
-
84985520690
-
-
K. Kawaguchi and E. Hirota, J. Chem. Phys. 87, 6838 (1987); T. J. Lee, A. Bunge, and H. F. Schaefer, J. Am. Chem. Soc. 107, 137 (1985); H. P. Reisenauer, G. Maier, A. Riemann, and R. W. Hoffman, Angew. Chem., Int. Ed. Engl. 23, 641 (1984).
-
(1984)
Angew. Chem., Int. Ed. Engl.
, vol.23
, pp. 641
-
-
Reisenauer, H.P.1
Maier, G.2
Riemann, A.3
Hoffman, R.W.4
-
7
-
-
0039646873
-
-
M. V. Carlowitz, H. Oberhammer, H. Willner, and J. E. Boggs, J. Mol. Struct. 100, 161 (1983).
-
(1983)
J. Mol. Struct.
, vol.100
, pp. 161
-
-
Carlowitz, M.V.1
Oberhammer, H.2
Willner, H.3
Boggs, J.E.4
-
8
-
-
0001935181
-
-
T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Scfaefer III, Theor. Chim. Acta 75, 81 (1989); T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Phys. Chem. 94, 5463 (1990).
-
(1989)
Theor. Chim. Acta
, vol.75
, pp. 81
-
-
Lee, T.J.1
Rice, J.E.2
Scuseria, G.E.3
Scfaefer III, H.F.4
-
9
-
-
0000217083
-
-
T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Scfaefer III, Theor. Chim. Acta 75, 81 (1989); T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Phys. Chem. 94, 5463 (1990).
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5463
-
-
Lee, T.J.1
Rendell, A.P.2
Taylor, P.R.3
-
10
-
-
0004009372
-
-
Wiley, New York
-
F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, 5th ed. (Wiley, New York, 1988), pp. 321, 322, 324.
-
(1988)
Advanced Inorganic Chemistry, 5th Ed.
, pp. 321
-
-
Cotton, F.A.1
Wilkinson, G.2
-
11
-
-
0003442182
-
-
Springer-Verlag, New York
-
J. K. Labanowski and J. W. Andzelm, Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys. 99, 8765 (1993); A. D. Becke, J. Chem. Phys. 98, 5648 (1993); J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992); C. Sosa and C. Lee, J. Chem. Phys. 98, 8004 (1993).
-
(1991)
Density Functional Methods in Chemistry
-
-
Labanowski, J.K.1
Andzelm, J.W.2
-
12
-
-
0000467832
-
-
J. K. Labanowski and J. W. Andzelm, Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys. 99, 8765 (1993); A. D. Becke, J. Chem. Phys. 98, 5648 (1993); J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992); C. Sosa and C. Lee, J. Chem. Phys. 98, 8004 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 8765
-
-
Laming, G.J.1
Termath, V.2
Handy, N.C.3
-
13
-
-
0000189651
-
-
J. K. Labanowski and J. W. Andzelm, Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys. 99, 8765 (1993); A. D. Becke, J. Chem. Phys. 98, 5648 (1993); J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992); C. Sosa and C. Lee, J. Chem. Phys. 98, 8004 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
14
-
-
3342922190
-
-
J. K. Labanowski and J. W. Andzelm, Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys. 99, 8765 (1993); A. D. Becke, J. Chem. Phys. 98, 5648 (1993); J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992); C. Sosa and C. Lee, J. Chem. Phys. 98, 8004 (1993).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1280
-
-
Andzelm, J.1
Wimmer, E.2
-
15
-
-
0642364764
-
-
J. K. Labanowski and J. W. Andzelm, Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys. 99, 8765 (1993); A. D. Becke, J. Chem. Phys. 98, 5648 (1993); J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992); C. Sosa and C. Lee, J. Chem. Phys. 98, 8004 (1993).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10890
-
-
Fan, L.1
Ziegler, T.2
-
16
-
-
5544227187
-
-
J. K. Labanowski and J. W. Andzelm, Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); G. J. Laming, V. Termath, and N. C. Handy, J. Chem. Phys. 99, 8765 (1993); A. D. Becke, J. Chem. Phys. 98, 5648 (1993); J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992); L. Fan and T. Ziegler, J. Am. Chem. Soc. 114, 10890 (1992); C. Sosa and C. Lee, J. Chem. Phys. 98, 8004 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8004
-
-
Sosa, C.1
Lee, C.2
-
18
-
-
24444463226
-
-
B. S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem. 54, 161 (1995); B. S. Jursic, Chem. Phys. Lett. 23, 206 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.23
, pp. 206
-
-
Jursic, B.S.1
-
19
-
-
84887525551
-
-
Gaussian, Inc., Pittsburgh PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian 92/DFT, Revision G.2 (Gaussian, Inc., Pittsburgh PA, 1993).
-
(1993)
Gaussian 92/DFT, Revision G.2
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordon, M.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
21
-
-
10644250257
-
-
P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964); W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
-
(1964)
Phys. Rev. B
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
22
-
-
0042113153
-
-
P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964); W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
26
-
-
5944261746
-
-
J. P. Perdew, Phys. Rev. B 33, 8822 (1986); J. P. Perdew, Phys. Rev. 34, 7406(E) (1986); J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); J. P. Perdew, in Electronic Structure of Solids, P. Ziesche and H. Eschrig, Eds. (Akademie Verlag, Berlin, 1991).
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
27
-
-
4043083704
-
-
E
-
J. P. Perdew, Phys. Rev. B 33, 8822 (1986); J. P. Perdew, Phys. Rev. 34, 7406(E) (1986); J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); J. P. Perdew, in Electronic Structure of Solids, P. Ziesche and H. Eschrig, Eds. (Akademie Verlag, Berlin, 1991).
-
(1986)
Phys. Rev.
, vol.34
, pp. 7406
-
-
Perdew, J.P.1
-
28
-
-
18144378706
-
-
J. P. Perdew, Phys. Rev. B 33, 8822 (1986); J. P. Perdew, Phys. Rev. 34, 7406(E) (1986); J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); J. P. Perdew, in Electronic Structure of Solids, P. Ziesche and H. Eschrig, Eds. (Akademie Verlag, Berlin, 1991).
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8800
-
-
Perdew, J.P.1
Wang, Y.2
-
29
-
-
18144378706
-
-
P. Ziesche and H. Eschrig, Eds. Akademie Verlag, Berlin
-
J. P. Perdew, Phys. Rev. B 33, 8822 (1986); J. P. Perdew, Phys. Rev. 34, 7406(E) (1986); J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); J. P. Perdew, in Electronic Structure of Solids, P. Ziesche and H. Eschrig, Eds. (Akademie Verlag, Berlin, 1991).
-
(1991)
Electronic Structure of Solids
-
-
Perdew, J.P.1
-
31
-
-
2342430094
-
-
R. McWeeny and G. Dierksen, J. Chem. Phys. 49, 4852 (1968); C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
-
(1951)
Rev. Mod. Phys.
, vol.23
, pp. 69
-
-
Roothaan, C.C.J.1
-
32
-
-
6944251055
-
-
C. Møller and M. S. Plesset, Phys. Rev. 90, 618 (1934); P. Carsky, B. A. Hess, Jr., and L. J. Schaad, J. Comput. Chem. 5, 280 (1984).
-
(1934)
Phys. Rev.
, vol.90
, pp. 618
-
-
Møller, C.1
Plesset, M.S.2
-
33
-
-
84986471229
-
-
C. Møller and M. S. Plesset, Phys. Rev. 90, 618 (1934); P. Carsky, B. A. Hess, Jr., and L. J. Schaad, J. Comput. Chem. 5, 280 (1984).
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 280
-
-
Carsky, P.1
Hess Jr., B.A.2
Schaad, L.J.3
|