Combining long-range configuration interaction with short-range density functional

Chemical Physics Letters

Volumn 275, Issue 3-4, 1997, Pages 151-160

  Leininger, Thierry ^a,c   Stoll, Hermann ^a   Werner, Hans Joachim ^a   Savin, Andreas ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^c MAX PLANCK INSTITUTE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031590109     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00758-6     Document Type: Article

References (27)

1. [1] T. Kato, Commun. Pure Appl. Math. 10 (1957) 151.
2. [2] E.A. Hylleraas, Z. Phys. 54 (1929) 347.
3. [3] W. Kutzelnigg, W. Klopper, J. Chem. Phys. 94 (1991) 1985.
4. [4] R.D. Adamson, J.P. Dombrowski, P.M.W. Gill, Chem. Phys. Letters 254 (1996) 329.
5. [5] Density Functional Theory, Vols. I - IV, Ed. R.F. Nalewajski, Topics in Current Chemistry, Vols. 180-183 (Springer, Berlin, 1996).
6. [6] A. Savin, in: Density Functional Methods in Chemistry, Eds. J.K. Labanowski, J.W. Andzelm (Springer, Berlin, 1991) p. 213.
7. [7] H. Stoll, A. Savin, in: Density Functional Methods in Physics, Eds. R.M. Dreizler, J. da Providencia (Plenum, New York, 1985) p. 177.
8. [8] A. Savin, H.-J. Flad, Int. J. Quantum Chem. 56 (1995) 327.
9. [9] A. Savin, in: Recent Advances in Density Functional Methods, Ed. D.P. Chong (World Scientific, Singapore, 1996), p. 129.
10. [10] A. Savin, in: Recent Developments and Applications of Modern Density Functional Theory, Ed. J.M. Seminario (Elsevier, Amsterdam, 1996) p. 327.
11. [11] M. Levy, Proc. Natl. Acad. Sci. (USA) 76 (1979) 6062.
12. [12] Molpro is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, A. Berning, M.J.O. Deegan, F. Eckert, S.T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, M.E. Mura, P. Pulay, M. Schütz, H. Stoll, T. Thorsteinsson, D.L. Cooper.
13. [13] R. Lindh, U. Ryu, B. Liu, J. Chem. Phys. 95 (1991) 5889.
14. [14] M.E. Mura, P.J. Knowles, J. Chem. Phys. 104 (1996) 9848.
15. [15] P.J. Knowles, H.-J. Werner, Chem. Phys. Letters 145 (1988) 514.
16. [16] H.-J. Werner, P.J. Knowles, J. Chem. Phys. 89 (1988) 5803.
17. [17] H.-J. Werner, P.J. Knowles, Theor. Chim. Acta 78 (1990) 175.
18. [18] R.J. Gdanitz, R. Ahlrichs, Chem. Phys. Letters 143 (1988) 413.
19. [19] D.E. Woon, T.H. Dunning Jr., to be published (Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, Pacific Northwest Laboratory, Richland, USA).
20. [20] E.R. Davidson, S.A. Hagstrom, S.J. Chakravorty, V.M. Umar, C.F. Fischer, Phys. Rev. A 44 (1991) 7071.
21. [21] S.F. Fraga, J. Karwowski, K.M.S. Saxena, Handbook of Atomic Data, Physical Sciences Data 5 (Elsevier, Amsterdam, 1976).
22. [22] A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102 (1995) 8942.
23. [23] P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, Chem. Phys. Letters 89 (1982) 418.
24. [24] K.A. Peterson, R.A. Kendall, T.H. Dunning Jr., J. Chem. Phys. 99 (1993) 9790.
25. [25] A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuss, Mol. Phys. 80 (1993) 1431.
26. [26] T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007.
27. [27] M. Dolg, unpublished.