Hybrid Hartree-Fock Density-Functional Theory Functionals: The Adiabatic Connection Method

ACS Symposium Series

Volumn 629, Issue , 1996, Pages 342-367

  Baker, Jon ^a   Muir, Max ^a   Andzelm, Jan ^a   Scheiner, Andrew ^a  

^a ACCELRYS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 1542474070     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: 10.1021/bk-1996-0629.ch024     Document Type: Article

References (63)

1. P. Hohenberg and W. Kohn Phys.Rev.B. 136 (1964) 864;
2. W. Kohn and L.J. Sham Phys.Rev.A. 140 (1965) 1133
3. A.D. Becke Phys.Rev.A 38 (1988) 3098
4. J.P. Perdew in "Electronic Structure of Solids", ed. P. Ziesche and H. Eschrig, (Akademie Verlag, Berlin, 1991)
5. C. Lee, W. Yang and R.G. Parr Phys.Rev.B 37 (1988) 785
6. L. Fan, L. Verluis, T. Zeigler, E.J. Baerends and W. Ravenek Int.J.Quant.Chem.Symp. 22 (1988) 173
7. R. Fournier, J. Andzelm and D.R. Salahub J.Chem.Phys. 90 (1989) 6371;
8. B.I. Dunlap, J. Andzelm and J.W. Mintmire Phys.Rev.A 42 (1990) 6354
9. B. Delley J.Chem.Phys. 94 (1991) 7245
10. B.G. Johnson, P.M.W. Gill and J.A. Pople J.Chem.Phys. 98 (1993) 5612
11. R. Fournier J.Chem.Phys. 92 (1990) 5422;
12. B.I. Dunlap and J. Andzelm Phys.Rev.A 45 (1992) 81
13. A. Komornicki and G.J. Fitzgerald J.Chem.Phys. 98 (1993) 1399
14. N.C. Handy, D.J. Tozer, G.J. Laming, C.W. Murray and R.D. Amos Israel J.Chem. 33 (1993) 331
15. DMOL, v2.3.5, Biosym Technologies, San Diego, CA (1994)
16. DGAUSS, Cray Research Inc., Eagan, MN
17. ADF, Department of Theoretical Chemistry, Vrije University, Amsterdam
18. 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, Gaussian Inc., Pittsburgh, PA (1993)
19. R.D. Amos, I.L. Alberts, J.S. Andrews, S.M. Colwell, N.C. Handy, D. Jayatilaka, P.J. Knowles, R. Kohayashi, N. Koga, K.E. Laidig, P.E. Maslen, C.W. Murray, J.E. Rice, J. Sanz, E.D. Simandiras A.J. Stone and and M.D. Su CADPAC 5, Department of Chemistry, University of Cambridge, Cambridge, UK (1992)
20. R. Ahlrichs, M. Bar, M. Ehrig, M. Haser, H. Horn and C. Kolmel TURBOMOLE, v.2.5, Biosym Technologies, San Diego, CA (1995)
21. T. Ziegler Chem.Rev. 91 (1991) 651 and references therein
22. J. Labanowski and J. Andzelm, Eds. Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991)
23. L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople J.Chem.Phys. 94 (1991) 7221
24. P.C. Hariharan and J.A. Pople Theor.Chim.Acta. 28 (1973) 213
25. We use the parametrization by S.H. Vosko, L. Wilk and M. Nusair, Can.J.Phys. 58 (1980) 1200 of the exact uniform gas results of D.M. Ceperley and B.J. Alder, Phys.Rev.Letts. 45 (1980) 566
26. We use the parametrization by S.H. Vosko, L. Wilk and M. Nusair, Can.J.Phys. 58 (1980) 1200 of the exact uniform gas results of D.M. Ceperley and B.J. Alder, Phys.Rev.Letts. 45 (1980) 566
27. D.A. Dixon, J. Andzelm, G. Fitzgerald and E. Wimmer J.Phys.Chem. 95 (1991) 9197
28. B.G. Johnson, C.A. Gonzales, P.M.W. Gill and J.A. Pople Chem.Phys.Letts. 221 (1994) 100
29. C.A. Gonzales and B.G. Johnson Poster at satellite symposium of 8th International Congress of Quantum Chemistry, Cracow, Poland, June 13-16, 1994
30. K. Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson and P.M.W. Gill Chem.Phys.Letts. 214 (1993) 357
31. A.D. Becke J.Chem.Phys. 98 (1993) 5648
32. A.D. Becke J.Chem.Phys. to be published
33. J. Baker, M. Muir and J. Andzelm J.Chem.Phys. 102 (1995) 2063
34. J. Baker, A. Scheiner and J. Andzelm Chem.Phys.Letts. 216 (1993) 380
35. J. Baker, J. Andzelm, M. Muir and P.R. Taylor Chem.Phys.Letts. 237 (1995) 53
36. D.A. Dixon, Dupont, private communication
37. Z. Latajka, Y. Bouteiller and S. Scheiner Chem.Phys.Letts. 234 (1995) 159
38. M. Muir and J. Baker to be published
39. A. Schafer, H. Horn and R. Ahlrichs J.Chem.Phys. 97 (1992) 2571
40. D.A. Dixon J.Phys.Chem. 92 (1988) 86
41. D.R. Lide, Editor, Handbook of Chemistry and Physics (74th edition, CRC Press, Boca Raton FL, 1993) reprinted from: Kagaku Benran, 3rd edition, vol.II (1984) 649
42. D.R. Lide, Editor, Handbook of Chemistry and Physics (74th edition, CRC Press, Boca Raton FL, 1993) reprinted from: Kagaku Benran, 3rd edition, vol.II (1984) 649
43. B.E. Smart "Fluorinated Organic Molecules", chap.4 in "Molecular Structure and Energetics", vol.3, ed. J.F. Liebman and A. Greenberg (VCH, 1986)
44. H. Munakata, T. Kakumoto and J. Baker to be published
45. G. Chalasinski and M.M. Szczesniak Chem.Rev. 94 (1994) 1723
46. K. Kim and K.D. Jordan J.Phys.Chem. 98 (1994) 10089
47. J.E. Del Bene, W.B. Person and K. Szczepaniak J.Phys.Chem. 99 (1995) 10705
48. S. Kristyan and P. Pulay Chem. Phys. Letts. 229 (1994) 175
49. S.C. Racine and E.R. Davidson J.Phys.Chem. 97 (1993) 6367
50. Z. Latajka and Y. Bouteiller J.Chem.Phys. 101 (1994) 9793
51. D.C. Dayton, K.W. Jucks and R.E. Miller J.Chem.Phys. 90 (1989) 2631
52. J. Andzehn and E. Wimmer J.Chem.Phys. 96 (1992) 1280
53. F. Sim, A. St.-Amant, I. Papai and D.R. Salahub J.Am.Chem.Soc. 114 (1992) 4391
54. A.C. Legon, P.D. Soper and W.H. Flygare J.Chem.Phys. 74 (1981) 4944
55. A. Scheiner, J. Baker and J. Andzelm to be published
56. T.H. Dunning J.Chem.Phys. 90 (1989) 1007
57. J. Andzelm, J. Baker, A. Scheiner and M. Wrinn Int.J.Quant.Chem. in press
58. N. Godbout, D.R. Salahub, J. Andzelm and E. Wimmer Can.J.Chem. 70 (1992) 560
59. A. Ricca and C.W. Bauschlicher J.Phys.Chem. 98 (1994) 12899
60. C.W. Bauschlicher and P. Maitre J.Phys.Chem. 99 (1995) 3444
61. P. Maitre and C.W. Bauschlicher J.Phys.Chem. 99 (1995) 6836
62. M.C. Holthausen, C. Heinemann, H.H. Cornehl, W. Koch and H. Schwarz J.Chem.Phys. 102 (1995) 4931
63. M.C. Holthausen, M. Mohr and W. Koch Chem.Phys.Letts. 240 (1995) 245