-
1
-
-
0003278204
-
Ab initio methods in quantum chemistry, part II
-
ed. K. P. Lawley, Wiley-Interscience, Chichester
-
1 (a) R. Shepard, in Ab Initio Methods in Quantum Chemistry, Part II, ed. K. P. Lawley, Advances in Chemical Physics, Wiley-Interscience, Chichester, 1987, vol. 69, p. 63;
-
(1987)
Advances in Chemical Physics
, vol.69
, pp. 63
-
-
Shepard, R.1
-
2
-
-
0000196761
-
Ab initio methods in quantum chemistry, part II
-
ed. K. P. Lawley, Wiley-Interscience, Chichester
-
(b) B. O. Roos, in Ab Initio Methods in Quantum Chemistry, Part II, ed. K. P. Lawley, Advances in Chemical Physics 69, Wiley-Interscience, Chichester, 1987, p. 399.
-
(1987)
Advances in Chemical Physics
, vol.69
, pp. 399
-
-
Roos, B.O.1
-
4
-
-
0002445770
-
Ab initio methods in quantum chemistry, part II
-
ed. K. P. Lawley, Wiley-Interscience, Chichester
-
3 H.-J. Werner, in Ab Initio Methods in Quantum Chemistry, Part II, ed. K. P. Lawley, Advances in Chemical Physics, Wiley-Interscience, Chichester, 1988, vol. 69, p. 1.
-
(1988)
Advances in Chemical Physics
, vol.69
, pp. 1
-
-
Werner, H.-J.1
-
5
-
-
0002369876
-
-
ed. R. J. Bartlett, World Scientific, Singapore
-
4 P. G. Szalay, in Modern Ideas in Coupled-Cluster Methods, ed. R. J. Bartlett, World Scientific, Singapore, 1997, p. 81.
-
(1997)
Modern Ideas in Coupled-Cluster Methods
, pp. 81
-
-
Szalay, P.G.1
-
6
-
-
0002438497
-
Modern electron structure theory
-
ed. R. Yarkony, World Scientific, Singapore
-
5 K. Andersson and B. O. Roos, in Modern Electron Structure Theory, ed. R. Yarkony, Advanced Series in Physical Chemistry, Part I, World Scientific, Singapore, 1995, vol. 2, p. 55.
-
(1995)
Advanced Series in Physical Chemistry
, vol.2
, Issue.PART I
, pp. 55
-
-
Andersson, K.1
Roos, B.O.2
-
7
-
-
0001049403
-
-
6 K. Wolinski, H. L. Sellers and P. Pulay, Chem. Phys. Lett., 1987, 140, 225.
-
(1987)
Chem. Phys. Lett.
, vol.140
, pp. 225
-
-
Wolinski, K.1
Sellers, H.L.2
Pulay, P.3
-
13
-
-
0032577089
-
-
12 J. Gräfenstein, E. Kraka and D. Cremer, Chem. Phys. Lett., 1998, 288, 593.
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 593
-
-
Gräfenstein, J.1
Kraka, E.2
Cremer, D.3
-
15
-
-
0013650093
-
-
14 J. A. Pople, P. M. W. Gill and N. C. Handy, Int. J. Quantum Chem., 1995, 56, 80.
-
(1995)
Int. J. Quantum Chem.
, vol.56
, pp. 80
-
-
Pople, J.A.1
Gill, P.M.W.2
Handy, N.C.3
-
17
-
-
0345491105
-
-
16 C. Lee, W. Yang and R. P. Parr, Phys. Rev. B, 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.P.3
-
20
-
-
0000649832
-
-
19 R. Krishnan, M. Frisch and J. A. Pople, Chem. Phys., 1980, 72, 4244.
-
(1980)
Chem. Phys.
, vol.72
, pp. 4244
-
-
Krishnan, R.1
Frisch, M.2
Pople, J.A.3
-
21
-
-
0013649774
-
-
Göteborg University, Göteborg
-
20 E. Kraka, J. Gräfenstein, J. Gauss, F. Reichel, L. Olsson, Z. Konkoli, Z. He and D. Cremer, COLOGNE 99, Göteborg University, Göteborg, 1999.
-
(1999)
COLOGNE
, vol.99
-
-
Kraka, E.1
Gräfenstein, J.2
Gauss, J.3
Reichel, F.4
Olsson, L.5
Konkoli, Z.6
He, Z.7
Cremer, D.8
-
22
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
21 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery Jr, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, M. R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. J. Andres, M. Head-Gordon, E. S. Replogle and J. A. Pople, GAUSSIAN 98, Revision A.5, Gaussian, Inc., Pittsburgh PA, 1998.
-
(1998)
GAUSSIAN 98, Revision A.5
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery J.A., Jr.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, M.R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.J.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
23
-
-
1542474067
-
-
ACS Symposium Series, ed. B. B. Laird, R. B. Ross and T. Ziegler, American Chemical Society, Washington, DC
-
22 M. H. Lim, S. E. Worthington, F. J. Dulles and C. J. Cramer, in Chemical Applications of Density Functional Theory, ACS Symposium Series, ed. B. B. Laird, R. B. Ross and T. Ziegler, American Chemical Society, Washington, DC, 1996, vol. 629, p. 402.
-
(1996)
Chemical Applications of Density Functional Theory
, vol.629
, pp. 402
-
-
Lim, M.H.1
Worthington, S.E.2
Dulles, F.J.3
Cramer, C.J.4
-
25
-
-
0001653101
-
-
24 J. S. Andrews, C. W. Murray and N. C. Handy, Chem. Phys. Lett., 1993, 201, 458.
-
(1993)
Chem. Phys. Lett.
, vol.201
, pp. 458
-
-
Andrews, J.S.1
Murray, C.W.2
Handy, N.C.3
-
26
-
-
29644445483
-
-
25 (a) H. Petek, D. J. Nesbitt, D. C. Darwin, P. R. Ogilby, C. B. Moore and D. A. Ramsay, J. Chem. Phys., 1989, 96, 6566;
-
(1989)
J. Chem. Phys.
, vol.96
, pp. 6566
-
-
Petek, H.1
Nesbitt, D.J.2
Darwin, D.C.3
Ogilby, P.R.4
Moore, C.B.5
Ramsay, D.A.6
-
28
-
-
0041371675
-
-
26 A. R. W. McKellar, P. R. Bunker, T. J. Sears, K. M. Evenson, R. J. Saykally and S. R. Langhoff, J. Chem. Phys., 1983, 79, 5251.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 5251
-
-
McKellar, A.R.W.1
Bunker, P.R.2
Sears, T.J.3
Evenson, K.M.4
Saykally, R.J.5
Langhoff, S.R.6
-
29
-
-
0002717182
-
-
ed. P. v. R. Schleyer, N. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III and P. R. Schreiner, Wiley-Interscience, Chichester
-
27 H. F. Bettinger, P. v. R. Schleyer, P. R. Schreiner and H. F. Schaefer III, in The Encyclopedia of Computational Chemistry, ed. P. v. R. Schleyer, N. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III and P. R. Schreiner, Wiley-Interscience, Chichester, 1998, p. 183.
-
(1998)
The Encyclopedia of Computational Chemistry
, pp. 183
-
-
Bettinger, H.F.1
Schleyer, P.V.R.2
Schreiner, P.R.3
Schaefer H.F. III4
-
31
-
-
0002218524
-
-
ed. W. T. Borden, Wiley-Interscience, New York
-
29 E. R. Davidson, in Diradicals, ed. W. T. Borden, Wiley-Interscience, New York, 1982, p. 73; N. C. Baird and K. F. Taylor, J. Am. Chem. Soc., 1978, 100, 1333; P. H. Mueller, N. G. Rondan, K. N. Houk, J. F. Harrison, D. Hooper, B. H. Willen and J. F. Liebman, J. Am. Chem. Soc., 1981, 103, 5049.
-
(1982)
Diradicals
, pp. 73
-
-
Davidson, E.R.1
-
32
-
-
33947094323
-
-
29 E. R. Davidson, in Diradicals, ed. W. T. Borden, Wiley-Interscience, New York, 1982, p. 73; N. C. Baird and K. F. Taylor, J. Am. Chem. Soc., 1978, 100, 1333; P. H. Mueller, N. G. Rondan, K. N. Houk, J. F. Harrison, D. Hooper, B. H. Willen and J. F. Liebman, J. Am. Chem. Soc., 1981, 103, 5049.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 1333
-
-
Baird, N.C.1
Taylor, K.F.2
-
33
-
-
0000943065
-
-
29 E. R. Davidson, in Diradicals, ed. W. T. Borden, Wiley-Interscience, New York, 1982, p. 73; N. C. Baird and K. F. Taylor, J. Am. Chem. Soc., 1978, 100, 1333; P. H. Mueller, N. G. Rondan, K. N. Houk, J. F. Harrison, D. Hooper, B. H. Willen and J. F. Liebman, J. Am. Chem. Soc., 1981, 103, 5049.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 5049
-
-
Mueller, P.H.1
Rondan, N.G.2
Houk, K.N.3
Harrison, J.F.4
Hooper, D.5
Willen, B.H.6
Liebman, J.F.7
-
34
-
-
33847798283
-
-
30 F. Bernardi, N. D. Epiotis, W. Cherry, H. B. Schlegel, M.-H. Whangbo and S. Wolfe, J. Am. Chem. Soc., 1976, 98, 469.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 469
-
-
Bernardi, F.1
Epiotis, N.D.2
Cherry, W.3
Schlegel, H.B.4
Whangbo, M.-H.5
Wolfe, S.6
-
37
-
-
0033523262
-
-
32 G. Xu, T.-M. Chang, J. Zhou and P. B. Shevlin, J. Am. Chem. Soc., 1999, 121, 7150.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 7150
-
-
Xu, G.1
Chang, T.-M.2
Zhou, J.3
Shevlin, P.B.4
-
38
-
-
1842692143
-
-
33 D. Cremer and J. A. Pople, J. Am. Chem. Soc., 1975, 97, 1354; D. Cremer and K. J. Szabó, in Methods in Stereochemical Analysis, Conformational Behavior of Six-Membered Rings, Analysis, Dynamics and Stereoelectronic Effects, ed. E. Juaristi, VCH, New York, 1995, p. 59.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 1354
-
-
Cremer, D.1
Pople, J.A.2
-
39
-
-
0000751551
-
-
ed. E. Juaristi, VCH, New York
-
33 D. Cremer and J. A. Pople, J. Am. Chem. Soc., 1975, 97, 1354; D. Cremer and K. J. Szabó, in Methods in Stereochemical Analysis, Conformational Behavior of Six-Membered Rings, Analysis, Dynamics and Stereoelectronic Effects, ed. E. Juaristi, VCH, New York, 1995, p. 59.
-
(1995)
Methods in Stereochemical Analysis, Conformational Behavior of Six-Membered Rings, Analysis, Dynamics and Stereoelectronic Effects
, pp. 59
-
-
Cremer, D.1
Szabó, K.J.2
-
40
-
-
0013690045
-
-
to be published
-
34 D. Cremer, E. Kraka, J. Gräfenstein, A. Hjerpe, Y. He, R. Wrobel and W. Sander, to be published.
-
-
-
Cremer, D.1
Kraka, E.2
Gräfenstein, J.3
Hjerpe, A.4
He, Y.5
Wrobel, R.6
Sander, W.7
-
41
-
-
0003810872
-
-
National Institute of Standards and Technology, Gaithersburg, MD
-
35 NIST Standard Reference Database 25, Version 2.02, National Institute of Standards and Technology, Gaithersburg, MD, 1994.
-
(1994)
NIST Standard Reference Database 25, Version 2.02
-
-
-
43
-
-
0002644438
-
-
37 K. M. Ervin, J. Ho and W. C. Lineberger, J. Chem. Phys., 1989, 91, 5974.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 5974
-
-
Ervin, K.M.1
Ho, J.2
Lineberger, W.C.3
-
46
-
-
0000336180
-
-
40 J. P. Perdew, A. Savin and K. Burke, Phys. Rev. A, 1995, 51, 4531.
-
(1995)
Phys. Rev. A
, vol.51
, pp. 4531
-
-
Perdew, J.P.1
Savin, A.2
Burke, K.3
-
51
-
-
0031590109
-
-
(b) T. Leininger, H. Stoll, H.-J. Werner and A. Savin, Chem. Phys. Lett., 1997, 275, 151.
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 151
-
-
Leininger, T.1
Stoll, H.2
Werner, H.-J.3
Savin, A.4
-
55
-
-
0000617067
-
-
47 B. Miehlich, H. Stoll and A. Savin, Mol. Phys., 1997, 91, 527.
-
(1997)
Mol. Phys.
, vol.91
, pp. 527
-
-
Miehlich, B.1
Stoll, H.2
Savin, A.3
-
59
-
-
0345614235
-
-
51 (a) A. G. Myers, P. S. Dragovich and E. Y. Kuo, J. Am. Chem. Soc., 1992, 114, 9369;
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 9369
-
-
Myers, A.G.1
Dragovich, P.S.2
Kuo, E.Y.3
-
61
-
-
0028494263
-
-
52 P. G. Wenthold, S. G. Wierschke, J. J. Nash and R. R. Squires, J. Am. Chem. Soc., 1994, 116, 7378.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 7378
-
-
Wenthold, P.G.1
Wierschke, S.G.2
Nash, J.J.3
Squires, R.R.4
-
62
-
-
0001723057
-
-
53 J. Cabrero, N. Ben-Amor and R. Caballol, J. Phys. Chem. A, 1999, 103, 6220.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 6220
-
-
Cabrero, J.1
Ben-Amor, N.2
Caballol, R.3
-
63
-
-
0027818727
-
-
54 P. G. Wenthold, S. G. Wierschke, J. J. Nash and R. R. Squires, J. Am. Chem. Soc., 1993, 115, 12611.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 12611
-
-
Wenthold, P.G.1
Wierschke, S.G.2
Nash, J.J.3
Squires, R.R.4
-
64
-
-
36448999501
-
-
55 See, e.g., K. Handrick, J. P. Malrieu and O. Castell, J. Chem. Phys., 1993, 101, 2205.
-
(1993)
J. Chem. Phys.
, vol.101
, pp. 2205
-
-
Handrick, K.1
Malrieu, J.P.2
Castell, O.3
-
65
-
-
0032479044
-
-
56 P. G. Wenthold, R. R. Squires and W. C. Lineberger, J. Am. Chem. Soc., 1998, 120, 5279.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 5279
-
-
Wenthold, P.G.1
Squires, R.R.2
Lineberger, W.C.3
-
66
-
-
0038252597
-
-
57 J. Gräfenstein, A. M. Hjerpe, E. Kraka and D. Cremer, J. Phys. Chem. A, 2000, 104, 1748.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1748
-
-
Gräfenstein, J.1
Hjerpe, A.M.2
Kraka, E.3
Cremer, D.4
-
67
-
-
0001758570
-
-
58 S. G. Wierschke, J. J. Nash and R. R. Squires, J. Am. Chem. Soc., 1993, 115, 11958.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11958
-
-
Wierschke, S.G.1
Nash, J.J.2
Squires, R.R.3
-
68
-
-
0000074308
-
-
59 I. Frank, J. Hutter, D. Marx and M. Parrinello, J. Chem. Phys., 1998, 108, 4060.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4060
-
-
Frank, I.1
Hutter, J.2
Marx, D.3
Parrinello, M.4
-
69
-
-
0010297377
-
-
60 T. Ziegler, A. Rauk and E. J. Baerends, Theor. Chim. Acta, 1977, 43, 261.
-
(1977)
Theor. Chim. Acta
, vol.43
, pp. 261
-
-
Ziegler, T.1
Rauk, A.2
Baerends, E.J.3
-
71
-
-
36049055044
-
-
62 J. C. Slater, J. B. Mann, T. M. Wilson and J. H. Wood, Phys. Rev., 1969, 184, 672.
-
(1969)
Phys. Rev.
, vol.184
, pp. 672
-
-
Slater, J.C.1
Mann, J.B.2
Wilson, T.M.3
Wood, J.H.4
-
73
-
-
0032379744
-
-
64 P. Borowski, K. D. Jordan, J. Nichols and P. Nachtigall, Theor. Chem. Acc., 1998, 99, 135.
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 135
-
-
Borowski, P.1
Jordan, K.D.2
Nichols, J.3
Nachtigall, P.4
-
75
-
-
0003025503
-
-
ed. Z. B. Maksic and M. Eckert-Maksic, Ellis Horwood, Chichester
-
66 E. Kraka, D. Cremer and S. Nordholm, in Molecules in Natural Science and Biomedicine, ed. Z. B. Maksic and M. Eckert-Maksic, Ellis Horwood, Chichester, 1991, p. 351; E. Kraka, Chem. Phys., 1992, 61, 149.
-
(1991)
Molecules in Natural Science and Biomedicine
, pp. 351
-
-
Kraka, E.1
Cremer, D.2
Nordholm, S.3
-
76
-
-
0001005625
-
-
66 E. Kraka, D. Cremer and S. Nordholm, in Molecules in Natural Science and Biomedicine, ed. Z. B. Maksic and M. Eckert-Maksic, Ellis Horwood, Chichester, 1991, p. 351; E. Kraka, Chem. Phys., 1992, 61, 149.
-
(1992)
Chem. Phys.
, vol.61
, pp. 149
-
-
Kraka, E.1
|