General performance of density functionals

Journal of Physical Chemistry A

Volumn 111, Issue 42, 2007, Pages 10439-10452

  Sousa, Sérgio Filipe ^a   Fernandes, Pedro Alexandrino ^a   Ramos, Maria João ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; COMPUTATIONAL METHODS; ELECTRON CORRELATIONS;

DENSITY FUNCTIONALS; FRACTION OF TIME; HARTREE FOCK METHODOLOGIES;

DENSITY FUNCTIONAL THEORY;

EID: 35748980308     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0734474     Document Type: Article

References (116)

1. Jensen, F. Introduction to Computational Chemistry, 1st ed.; John Wiley & Sons: Chichester, England, 2004.
2. Parr, R. G. Annu. Rev. Phys. Chem. 1983. 34, 631.
3. Ziegler, T. Chem. Rev. 1991, 91, 651.
4. Parr, R. G.; Yang, W. T. Annu. Rev. Phys. Chem. 1995, 46, 701.
5. Gonze, X. Phys. Rev. A 1995, 52, 1096.
6. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
7. Baerends, E. J.; Gritsenko, O. V. J. Phys. Chem. A 1997, 101, 5383.
8. Chermette, H. Coord. Chem. Rev. 1998, 180, 699.
9. Siegbahn. P. E. M.; Blomberg. M. R. A. Annu. Rev. Phys. Chem. 1999, 50, 221.
10. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
11. Burke, K.; Werschnik, J.; Gross, E. K. U. J. Chem. Phys. 2005, 123.
12. Fermi, E. Rend. Accad. Naz. Lincei 1927, 6, 602.
13. Thomas, L. H. Proc. Cambridge Philos. Soc. 1927, 23, 542.
14. Slater, J. C. Phys. Rev. 1951, 81, 385.
15. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
16. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
17. Dirac, P. A. M. Proc. Cambridge Philos. Soc. 1930, 26, 376.
18. Weizsäcker, C. F. Z. Phys. 1935, 36, 431.
19. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
20. Ceperley. D. Phys. Rev. B 1978, 18, 3126.
21. Ceperley. D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
22. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
23. Becke, A. D. J. Chem. Phys. 1986, 84, 4524.
24. Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
25. Becke, A. D. J. Chem. Phys. 1992, 97, 9173.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
27. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
28. Becke, A. D. J. Chem. Phys. 1997, 107, 8544.
29. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
30. Perdew. J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800.
31. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
32. Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403.
33. Xu. X.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673.
34. Kurth, S.; Perdew. J. P.; Blaha, P. Int. J. Quantum Chem. 1999, 75, 889.
35. Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 43, 8911.
36. Perdew, J. P. Phys. Rev. Lett. 1985, 55, 1665.
37. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
38. Perdew. J. P. Unified Theory of Exchange and Correlation Beyond the Local Density Approximation. In Electronic Structure of Solids '91; Ziesche, P., Eschig, H., Eds.; Akademie Verlag: Berlin, Germany, 1991; pp 11-20.
39. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
40. Perdew. J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
41. Langreth, D. C.; Perdew, J. P. Phys. Rev. B 1980. 21, 5469.
42. Adamo, C.; Barone, V. J. Chem. Phys. 2002, 116, 5933.
43. Becke, A. D. J. Chem. Phys. 1988, 88, 1053.
44. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
45. Colle, R.; Salvetti, D. Theor. Chim. Acta 1975, 37, 329.
46. Langreth. D. C.; Mehl, M. J. Phys. Rev. B 1983, 28, 1809.
47. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
48. Proynov, E. I.; Ruiz. E.; Vela, A.; Salahub, D. R. Int. J. Quantum Chem. 1995, 29, 61.
49. Tao, J. M.; Perdew, J. P. J. Chem. Phys. 2005, 122, Art. No. 114102.
50. Patton, D. C.; Pederson, M. R. Phys. Rev. A 1997, 56, 2495.
51. Leung, T. C.; Chan. C. T.; Harmon, B. N. Phys. Rev. B 1991, 44, 2923.
52. Engel, E.; Vosko, S. H. Phys. Rev. B 1994, 50, 10498.
53. Barbiellini, B.; Moroni, E. G.: Jarlborg, T. J. Phys. Condens. Matter 1990, 2. 7597.
54. Korling. M.; Haglund, J. Phys. Rev. B 1992, 45, 13293.
55. Singh, D. J.; Ashkenazi, J. Phys. Rev. B 1992. 46, 11570.
56. Dufek, P.; Blaha, P.; Schwarz, K. Phys. Rev. B 1994, 50, 7279.
57. Khein, A.; Singh, D. J.; Umrigar, C. J. Phys. Rev. B 1995, 51, 4105.
58. Kutzler, F. W.; Painter, G. S. Phys. Rev. B 1991, 43, 6865.
59. Krieger, J. B.; Chen. J.; Iafrate, G. J.; Savin, A. Electron Correl. Mater. Prop. 1999, 463.
60. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, Art. No. 146401.
61. Van Voorhis. T.; Scuseria, G. E. J. Chem. Phys. 1998, 109, 400.
62. Becke. A. D. J. Chem. Phys. 1993, 98, 1372.
63. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998. 109, 6264.
64. Schmider. H. L.; Becke. A. D. J. Chem. Phys. 1998, 108, 9624.
65. Lynch, B. J.; Fast. P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104. 4811.
66. Lynch, B. J.; Zhao. Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384.
67. Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127.
68. Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012.
69. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715.
70. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
71. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 415.
72. Zhao, Y.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 2701.
73. Keal, T. W.; Tozer, D. J. J. Chem. Phys. 2005, 123, Art. No. 121103.
74. Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121, 3405.
75. Gill, P. M. W. Mol. Phys. 1996, 89, 433.
76. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, Art. No. 161103.
77. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364.
78. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
79. Hoe, W. M.; Cohen, A. J.; Handy, N. C. Chem. Phys. Lett. 2001, 341, 319.
80. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656.
81. Slater, J. C. The Self-Consistent Field for Molecular and Solids; McGraw-Hill: New York, 1974; Vol. 4.
82. Perdew, J. P.; Schmidt, K. Jacob's ladder of density functional approximations for the exchange - correlation energy. In Density Functional Theory and Its Applications to Materials; Van Doren, V. E., Van Alseoy, K., Geerlings, P., Eds.; AIP Press: New York, 2001.
83. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1992, 97, 7846.
84. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
85. Bauschlicher, C. W. Chem. Phys. Lett. 1995, 246, 40.
86. Scheiner, A. C.; Baker, J.; Andzelm, J. W. J. Comput. Chem. 1997, 18, 775.
87. Neugebauer, A.; Hafelinger, G. J. Mol. Struct. (THEOCHEM) 2002, 578, 229.
88. Neugebauer, A.; Hafelinger, G. J. Mol. Struct. (THEOCHEM) 2002, 585, 35.
89. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2002, 106, 842.
90. Mole, S. J.; Zhou, X. F.; Liu, R. F. J. Phys. Chem. 1996, 100, 14665.
91. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
92. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1998, 109, 42.
93. Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029.
94. Rabuck, A. D.; Scuseria, G. E. Chem. Phys. Lett. 1999, 309, 450.
95. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7314.
96. Curtiss, L. A.; Redfern, P. C.; Rassolov, V.; Kedziora, G.; Pople, J. A. J. Chem. Phys. 2001, 114, 9287.
97. Hobza, P.; Sponer, J.; Reschel, T. J. Comput. Chem. 1995, 16, 1315.
98. Paizs, B.; Suhai, S. J. Comput. Chem. 1998, 19, 575.
99. Halkier, A.; Klopper, W.; Helgaker, T.; Jorgensen, P.; Taylor. P. R. J. Chem. Phys. 1999, 111, 9157.
100. Tuma, C.; Boese, A. D.; Handy, N. C. Phys. Chem. Chem. Phys. 1999, 1, 3939.
101. Rabuck, A. D.; Scuseria, G. E. Theor. Chem. Acc. 2000, 104, 439.
102. Rappe, A. K.; Bernstein, E. R. J. Phys. Chem. A 2000, 104, 6117.
103. Tsuzuki, S.; Luthi, H. P. J. Chem. Phys. 2001, 114, 3949.
104. Stamant, A.; Cornell, W. D.; Kollman, P. A. J. Comput. Chem. 1995, 16, 1483.
105. Wang, N. X.; Wilson, A. K. J. Chem. Phys. 2004, 121, 7632.
106. Riley, K. E.; Brothers, E. N.; Ayers, K. B.; Merz, K. M. J. Chem. Theory Comput. 2005, 1, 546.
107. Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 4388.
108. Riley, K. E.; Op't Holt, B. T.; Merz, K. M., Jr. J. Chem. Theory Comput. 2007, 3, 407.
109. Zhao, Y.; Pu, J.; Benjamin, J. L.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2004, 6, 673.
110. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 124, 224105.
111. Brothers, E. N.; Merz, K. M. J. Phys. Chem A 2004, 108, 2904.
112. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 2005, 123, Art. No. 124107.
113. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 10478.
114. Zhao, Y.; Tishchenko, O.; Truhlar, D. G. J. Phys. Chem. B 2005, 109, 19046.
115. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 5121.
116. Bersuker, I. B. J. Comput. Chem. 1997, 18, 260.