On the accuracy of molecular exchange-correlation potentials computed from electron densities

Chemical Physics Letters

Volumn 265, Issue 6, 1997, Pages 614-620

  Tozer, David J ^a   Somasundram, Kausala ^a   Handy, Nicholas C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031566889     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(96)01477-7     Document Type: Article

References (30)

1. [1] Q. Zhao, R.C. Morrison and R.G. Parr, Phys. Rev. A 50 (1994) 2138.
2. [2] M. Levy and J.P. Perdew, in: Density functional methods in physics, eds. R.M. Dreizler and J. da Providencia (Plenum, New York, 1985) pp. 11-30.
3. [3] W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133.
4. [4] E. Fermi and E. Amaldi, Mem. R. Accad. Ital. 6 (1934) 117.
5. [5] V.E. Ingamells and N.C. Handy, Chem. Phys. Lett. 248 (1996) 373.
6. [6] D.J. Tozer, V.E. Ingamells and N.C. Handy, J. Chem. Phys. 105 (1996) 9200.
7. [7] R. Kobayashi, N.C. Handy, R.D. Amos, G.W. Trucks, M.J. Frisch and J.A. Pople, J. Chem. Phys. 95 (1991) 6723.
8. [8] D.J. Tozer, N.C. Handy and P. Palmieri, Mol. Phys., in press.
9. [9] R.D. Amos, I.L. Alberts, J.S. Andrews, S.M. Colwell, N.C. Handy, D. Jayatilaka, P.J. Knowles, R. Kobayashi, G.J. Laming, A.M. Lee, P.E. Maslen, C.W. Murray, P. Palmieri, J.E. Rice, E.D. Simandiras, A.J. Stone, M.-D. Su and D.J. Tozer, 1995, CADPAC6.0, The Cambridge Analytic Derivatives Package (Cambridge, UK).
10. [10] C.W. Murray, N.C. Handy and G.J. Laming, Mol. Phys. 78 (1993) 997.
11. [11] T.H. Dunning, J. Chem. Phys. 53 (1970) 2823; 55 (1971) 716.
12. [11] T.H. Dunning, J. Chem. Phys. 53 (1970) 2823; 55 (1971) 716.
13. [12] S. Huzinaga, J. Chem. Phys. 42 (1965) 1293.
14. [13] T.H. Dunning, J. Chem. Phys. 90 (1989) 1007.
15. [14] S.E. Woon and T.H. Dunning, J. Chem. Phys. 103 (1995) 4572.
16. [15] R.A. Kendall, T.H. Dunning and R.J. Harrison, J. Chem. Phys. 96 (1992) 6796.
17. [16] O.V. Gritsenko, R. van Leeuwen and E.J. Baerends, J. Chem. Phys. 104 (1996) 8535.
18. [17] R.C. Morrison and Q. Zhao, Phys. Rev. A 51 (1995) 1980.
19. [18] R.T. Sharp and G.K. Horton, Phys. Rev. 90 (1953) 317.
20. [19] J.D. Talman and W.F. Shadwick, Phys. Rev. A 14 (1976) 36.
21. [20] T. Grabo and E.K.U. Gross, Chem. Phys. Lett. 240 (1995) 141.
22. [21] E. Engel and S.H. Vosko, Phys. Rev. A 47 (1993) 2800.
23. [22] D.W. Smith, S. Kagannathan and G.S. Handler, Int. J. Quant. Chem. S 13 (1979) 103.
24. [23] F. Aryasetiawan and M.J. Stott, Phys. Rev. B 38 (1988) 2974.
25. [24] Y. Li and J.B. Krieger, Phys. Rev. A 39 (1989) 992.
26. [25] J. Chen, R.O. Esquivel and M.J. Stott, Philos. Mag. B 69 (1994) 1001.
27. [26] Á. Nagy, J. Phys. B 26 (1993) 43.
28. [27] A. Görling and M. Ernzerhof, Phys. Rev. A 51 (1995) 4501.
29. [28] M. Levy and J.P. Perdew, Phys. Rev. B 48 (1993) 11638.
30. [29] N.C. Handy, M.T. Marron and H.J. Silverstone, Phys. Rev. 180 (1969) 45.