From Classical Density Functionals to Adiabatic Connection Methods. the State of the Art.

Advances in Quantum Chemistry

Volumn 36, Issue C, 2000, Pages 45-75

  Adamo, Carlo ^a   Matteo, Andrea di ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956728235     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0065-3276(08)60478-5     Document Type: Chapter

References (107)

1. L.A. Curtiss K. Raghavachari G.W. Trucks J.A. Pople J. Chem. Phys. 94 1991 7221
2. J.Chem.Phys 97 1992 5007
3. J.A. Montgomery Jr. J.W. Ochterski G.A. Peterson J. Chem. Phys. 101 1994 5900
4. R. Poul-Amerigo M. Merchan I. Nebot-Gill M. Malmqvist B.O. Roos J. Chem. Phys. 101 1994 4893
5. M.R.A. Blomberg P.E.M. Siegbahn M. Svensson J.Phys.Chem. 98 1994 2062
6. H. Partridge C.W. Bauschlicher J. Phys. Chem. 98 1994 2301
7. T.H. Dunning Jr. J. Chem Phys. 90 1989 1007
8. P.O. Widmark P.A. Malmquist B.O. Roos Theor. Chim. Acta 77 1990 291
9. J. Almlof P.R. Taylor Adv. Quantum Chem. 22 1991 301
10. J.A. Pople J.S. Binkley R. Seeger Int. J. Quantum Chem. S10 1976 1
11. R. Rrishnan M.J. Frisch J.A. Pople J. Chem. Phys. 72 1980 4244
12. R.G. Parr W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
13. P. Hohenberg W. Kohn Phys.Rev.B 136 1964 864
14. W. Kohn L.J. Sham Phys.Rev.A 140 1965 1133
15. T. Ziegler Chem. Rev. 91 1991 651
16. J. Andzelm E. Wimmer J. Chem. Phys. 96 1992 1280
17. B.G. Johnson P.M.W. Gill J.A. Pople J.Chem.Phys. 98 1993 5612
18. B.G. Johnson J.Chem.Phys. 101 1994 9202 (E)
19. G.J. Laming V. Termath N.C. Handy J. Chem. Phys. 99 1993 8765
20. N. Oliphant R.J. Bartlett J. Chem. Phys. 100 1994 6550
21. J. Baker J. Adzelm A. Scheiner B. Deley J. Chem. Phys. 101 1994 8894
22. A. St-Amant D.R. Salahub Chem. Phys. Lett. 169 1990 387
23. 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 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.L. Andres C. Gonzalez M. Head-Gordon E.S. Replogle J.A. Pople Gaussian 98 (Revision A.2) 1998 Gaussian Inc Pittsburgh PA
24. A.D. Becke J. Chem. Phys. 84 1986 4524
25. A.D. Becke J. Chem. Phys. 85 1986 7184
26. J.P. Perdew Y. Wang Phys. Rev. B 33 1986 8800
27. A.D. Becke Phys. Rev. A 38 1988 3098
28. J.P. Perdew P. Ziesche H. Eschrig Proceeding of the 21st Annual International Symposium on the Electronic Structure of Solids 1991 Akademie Verlag Berlin
29. D.J. Lacks R.G. Gordon Phys. Rev. A 47 1993 4681
30. P.M.W. Gill J.A. Pople Phys Rev. A 47 1993 2383
31. A. Lembarki F. Rogemond H. Chermette Phys. Rev. A 52 1995 3704
32. P.M.W. Gill Mol. Phys. 89 1996 433
33. R. Neumann R.H. Nobes N.C. Handy Mol. Phys. 87 1996 1
34. J.P. Perdew K. Burke M. Emzerhof Phys. Rev. Lett 77 1996 3865
35. ibid 78 1997 1396 (E).
36. T. van Voorhis G.E. Scuseria Mol. Phys. 92 1997 601
37. R. Neumann N.C. Handy Chem. Phys. Lett. 266 1997 16
38. A.D. Becke J. Chem. Phys. 107 1997 8554
39. M. Filatov W. Thiel Mol. Phys. 91 1997 847
40. S. Liu R.G. Parr Phys. Rev. A 55 1997 1791
41. R.D. Adamson P.M.W. Gill J.A. Pople Chem. Phys. Lett. 284 1998 6
42. C. Adamo V. Barone J. Chem. Phys. 108 1998 664
43. N.C. Handy D.J. Trozer J. Chem. Phys. 108 1998 2545
44. H.L. Schmider A.D. Becke J. Chem. Phys. 108 1998 9624
45. T. van Voorhis G.E. Scuseria J. Chem. Phys. 109 1998 400
46. E.I. Proynov D.R. Salahub Phys. Rev. B 49 1994 7874
47. E.I. Proynov S. Sirois D.R. Salahub Int.J.Quantum Chem. 64 1997 427
48. P.A.M. Dirac Proc. Cambridge Phil. Soc. 26 1930 376
49. S.H. Vosko L. Wilk M. Nuisar Can. J. Phys. 58 1980 1200
50. J.P. Perdew Y. Wang Phys. Rev. B 45 1992 13244
51. A.D. Becke J. Chem. Phys. 98 1993 5648
52. A.D. Becke J. Chem. Phys. 98 1993 1372
53. A.D. Becke J. Chem. Phys. 104 1996 1040
54. K. Burke M. Emzerhof J.P. Perdew Chem. Phys. Lett. 265 1997 155
55. O. Gritsenko R. van Leeuwen E.J. Baerends Int. J. Quantum Chem. 30 1997 163
56. M. Emzerhof Chem. Phys. Lett. 263 1996 499
57. M. Emzerhof D.P. Joubert Density Functionals: Theory and Applications\
58. J.P. Perdew M. Emzerhof J. Chem. Phys. 105 1996 9982
59. C. Adamo V. Barone Chem. Phys. Lett. 274 1997 242
60. V. Barone D.P. Chong Recent Advances in Density Functional Methods\
61. N. Rega M. Cossi V. Barone J. Chem. Phys. 105 1996 11060
62. N. Rega M. Cossi V. Barone J. Am. Chem. Soc. 120 1998 5723
63. C. Adamo, R. Subra, A. di Matteo, V. Barone, J.Chem.Phys., in press.
64. A.D. Becke J. Chem. Phys. 88 1988 2547
65. C.W. Murray N.C. Handy J. Laming Mol.Phys 78 1993 997
66. P.M.W. Gill B.G. Johnson J.A. Pople Chem.Phys.Lett 209 1993 506
67. B.I. Dunlap J.W.D. Connolly J.R. Sabin J. Chem. Phys. 71 1979 3396
68. R.E. Stratmann J.C. Burant G.E. Scuseria M.J. Frisch J. Chem. Phys. 106 1997 10175
69. Y.C. Zheng J.E. Almlöf Chem. Phys. Lett. 214 1993 397
70. M. Levy J.P. Perdew Phys. Rev. A 32 1985 2010
71. M. Levy J.P. Perdew Phys. Rev. B 48 1993 11638
72. E.H. Lieb S. Oxford Int. J Quantum Chem. 19 1981 427
73. E. Wigner Phys. Rev. 40 1932 749
74. C. Lee W. Yang R.G. Parr Phys.Rev. B 37 1988 785
75. B.G. Johnson P.M.W. Gill J.A. Pople J. Chem. Phys. 98 1993 8765
76. T.J. Lee C.W. Baushlicher C.E. Dateo J.E. Rice Chem. Phys. Lett. 228 1994 583
77. S.F. Boys F. Bemardi Mol. Phys. 19 1970 553
78. T.N. Truong E.V. Stefanovich J. Phys. Chem. 99 1995 14700
79. M.N. Glukhovtsev A. Pross L. Radom J. Am. Chem. Soc. 117 1995 2024
80. M.N. Glukhovtsev R.D. Bach A. Pross L. Radom Chem. Phys. Lett. 260 1996 558
81. J.W. Larson T.B. McMahon J. Am. Chem. Soc. 106 1984 517
82. S.E. Barlow J.M. van Doren V.M. Bierbaum J. Am. Chem. Soc. 116 1994 10645
83. K.N. Houk J. Gonzalez Y. Li Acc. Chem. Res. 28 1995 81
84. W.V.E. Doering W.R. Roth R. Breuckman L. Figge H.W. Lennartz W.D. Fessner H. Prinzbach Chem.Ber 121 1988 1 and refs, therein.
85. Y. Li K.N. Houk J. Am. Chem. Soc. 115 1993 7478
86. H.M. Frey R. Pottinger J. Chem. Soc. Far. Trans. 7 1977 1827
87. V. Barone R. Amaud J. Chem. Phys. 106 1997 8727
88. V.G. Malkin O.L. Malkina M.E. Casida D.R. Salahub J. Am. Chem. Soc. 116 1994 5898
89. G. Schreckenbach T. Ziegler J. Chem. Phys. 99 1995 606
90. A.M. Lee N.C. Handy S.M. Colwell J. Chem. Phys. 103 1995 10095
91. G. Rauhut S. Puyear K. Wolinski P. Pulay J. Phys. Chem. 100 1996 6130
92. M. Kaupp O.L. Malkina V.G. Malkin J. Chem. Phys. 106 1997 9201
93. M. Bühl Chem. Phys. Lett. 267 1997 251
94. K. Wolinski J.F. Hinton P. Pulay J. Am. Chem. Soc. 112 1990 8251
95. J.R. Cheeseman G.W. Trucks T.A. Keith M.J. Frisch J. Chem. Phys. 104 1998 5497
96. J. Gauss J.F. Stanton J. Chem. Phys. 104 1996 2574
97. E.K.U. Gross W. Kohn Adv. Quantum Chem. 21 1990 255
98. M.K. Casida C. Jamorski K.C. Casida D.R. Salahub J. Chem. Phys. 108 1998 4439
99. R.E. Stratmann, G.E. Scuseria and M.J. Frisch, J. Chem. Phys., in press.
100. R. Bauemschmitt R. Ahlrichs Chem. Phys. Lett. 256 1996 454
101. J.B. Foresman M. Head-Gordon J.A. Pople M.J. Frisch J. Phys. Chem. 96 1992 135
102. C. Jamorski M.E. Casida D.R. Salahub J. Chem. Phys. 104 1996 5134
103. M. Petersilka E.K.U. Gross Int. J. Quantum Chem. Symp. 30 1996 181
104. T.H. Dunning V. McKoy J. Chem. Phys. 47 1967 1735
105. J.B. Foresman H. Head-Gordon J.A. Pople M.J. Frisch J. Phys. Chem. 96 1992 135