Molecular electric properties: An assessment of recently developed functionals

Chemical Physics Letters

Volumn 299, Issue 5, 1999, Pages 465-472

  Cohen, Aron J ^a   Tantirungrotechai, Yuthana ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000646679     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01317-7     Document Type: Article

References (33)

1. R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
2. W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133.
3. A.D. Becke, Phys. Rev. A. 38 (1988) 3098.
4. C.T. Lee, W.T. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
5. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
6. A.D. Becke, J. Chem. Phys. 107 (1997) 8554.
7. A.D. Becke, J. Chem. Phys. 84 (1986) 4524.
8. L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
9. F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, J. Chem. Phys. 109 (1998) 6264.
10. S.A.C. McDowell, R.D. Amos, N.C. Handy, Chem. Phys. Lett. 235 (1995) 1.
11. K.P. Huber, G. Herzberg, Constants of Diatomic Molecules, Van Nostrand Reinhold, New York, 1979.
12. D.R. Lide (Ed.), Handbook of Chemistry and Physics, CRC Press, New York, 1994.
13. A.J. Sadlej, M. Urban, Theochem-J. Molec. Struc. 80 (1991) 147.
14. A.J. Sadlej, Collec. Czech. Chem. Comm. 53 (1988) 1995.
15. A.J. Sadlej, Theoret. Chim. Acta 79 (1991) 123.
16. CADPAC: The Cambridge Analytic Derivatives Package Issue 6, Cambridge, 1995. A suite of quantum chemistry programs developed by R.D. Amos with contributions from I.L. Alberts, J.S. Andrews, S.M. Colwell, N.C. Handy, D. Jayatilaka, P.J. Knowles, R. Kobayashi, K.E. Laidig, G. Laming, A.M. Lee, P.E. Maslen, C.W. Murray, J.E. Rice, E.D. Simandiras, A.J. Stone, M.-D. Su, D.J. Tozer.
17. A.J. Stone, Chem. Phys. Lett. 83 (1981) 233.
18. R.F.W. Bader, Atoms in Molecules: the Quantum Theory, Oxford University Press, UK, 1991.
19. L. Hartmut, A.D. Becke, J. Chem. Phys. 108 (1998) 9624.
20. S.A. Clough, Y. Beers, G.P. Klein, L.S. Rothman, J. Chem. Phys. 59 (1973) 2254.
21. A.J. Russell, M.A. Spackman, Mol. Phys. 90 (1997) 251.
22. J.S. Muenter, W. Klemperer, J. Chem. Phys. 52 (1970) 6033.
23. F.J. Lovas, E. Tiemann, J. Phys. Chem. Ref. Data 3 (1974) 609.
24. A. Halkier, P.R. Taylor, Chem. Phys. Lett. 285 (1998) 133.
25. D. Patel, D. Margolese, T.R. Dyke, J. Chem. Phys. 70 (1979) 2740.
26. M.A. Spackman, J. Phys. Chem. 93 (1989) 7594.
27. M.A. Spackman, J. Chem. Phys. 94 (1991) 1288.
28. K. Woliński, A.J. Sadlej, G. Karlström, Mol. Phys. 72 (1991) 425.
29. H.M. Kelly, P.W. Fowler, Chem. Phys. Lett. 206 (1993) 568.
30. A.W. Ellenbroek, A. Dymanus, Chem. Phys. Lett. 42 (1976) 303.
31. V. Tranovsky, B. Bunimovicz, L. Vušković, B. Stumpf, B. Bederson, J. Chem. Phys. 98 (1993) 3894.
32. J. Dougherty, M.A. Spackman, Mol. Phys. 82 (1994) 193.
33. A.D. Buckingham, in: C.T. O'Konski (Ed.), Molecular Electro-Optics, vol. 1, Dekker, New York, 1976, p. 27.