Influence of core-valence separation of electron localization function

Journal of Computational Chemistry

Volumn 18, Issue 12, 1997, Pages 1431-1439

  Kohout, Miroslav ^a   Savin, Andreas ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

Core valence separation; d electrons; Electron localization function; Pauh kinetic energy density; Valence density

Indexed keywords

EID: 0000890989     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199709)18:12<1431::AID-JCC1>3.0.CO;2-K     Document Type: Article

References (25)

1. M. Roux, S. Besnainou, and R. Daudel, J. Chim. Phys., 54, 218 (1956).
2. R. F. W. Bader, W. H. Henneker, and P. E. Cade, J. Chem. Phys., 46, 3341 (1967).
3. W.-P. Wang and R. G. Parr, Phys. Rev. A, 16, 891 (1977).
4. P. Hohenberg and W. Kohn, Phys. Rev. B, 136, 864 (1964).
5. R. F. W. Bader, Atoms in Molecules, a Quantum Theory, Clarendon Press, Oxford, 1990.
6. W. L. Luken and J. C. Culberson, Int. J. Quant. Chem., 16, 265 (1982).
7. A. D. Becke and K. E. Edgecombe, J. Chem. Phys., 92, 5397 (1990).
8. A. Savin, A. D. Becke, J. Flad, R. Nesper, H. Preuss, and H. G. von Schnering, Angew. Chem. Int. Ed. Engl, 30, 409 (1991).
9. A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss, and H. G. von Schnering, Angew. Chem., 104, 186 (1992).
10. M. Kohout, A. Savin, J. Flad, H. Preuss, and H. G. von Schnering, in Computer Aided Innovation of New Materials II, M. Doyama, J. Kihara, M. Tanaka, and R. Yamamoto, Eds., Elsevier, Amsterdam, 1993, pp. 201-203.
11. Y. Tal and R. F. W. Bader, Int. J. Quant. Chem. Quant. Chem. Symp., 12, 153 (1978).
12. E. dementi and C. Roetti, Atom. Data Nucl. Data Tables, 14, 218 (1974).
13. M. Kohout and A. Savin, Int. J. Quant. Chem., 60, 875 (1996).
14. W. Kohn and L. J. Sham, Phys. Rev. A, 140, 1133 (1965).
15. M. Levy, Proc. Natl. Acad. Sci. USA, 76, 6062 (1979).
16. J. P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981).
17. Q. Zhao and R. G. Parr, Phys. Rev. A, 46, 2337 (1992).
18. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys., 2, 41 (1973); G. te Velde and E. J. Baerends, J. Comput. Phys., 99, 6109 (1992).
19. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys., 2, 41 (1973); G. te Velde and E. J. Baerends, J. Comput. Phys., 99, 6109 (1992).
20. Z. Shi and R. J. Boyd, J. Chem. Phys., 88, 4375 (1988).
21. R. P. Sagar, A. C. T. Ku, V. H. Smith Jr., and A. M. Simas, J. Chem. Phys., 88, 4367 (1988).
22. R. P. Sagar, A. C. T. Ku, V. H. Smith Jr., and A. M. Simas, Can. J. Chem., 66, 1005 (1988).
23. M. Kohout, A. Savin, and H. Preuss, J. Chem. Phys., 95, 1928 (1991).
24. U. Häussermann, S. Wengert, P. Hoffman, A. Savin, O. Jepsen, and R. Nesper, Angew. Chem., 106, 2147 (1994).
25. M. van Schilfgaarde, T. A. Paxton, O. Jepsen, and O. K. Andersen, TB-LMTO Program.