Ab initio group model potentials including electron correlation effects

Journal of Chemical Physics

Volumn 113, Issue 15, 2000, Pages 6082-6087

  Hernández, Norge Cruz ^a   Sanz, Javier Fdez ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BINDING ENERGY; CARRIER CONCENTRATION; COMPUTER SIMULATION; GROUND STATE; HYDROFLUORIC ACID; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; PROBABILITY DENSITY FUNCTION; WATER;

AB INITIO GROUP MODEL POTENTIALS; CONSTRAINED ELECTRON DENSITY; EQUILIBRIUM INTERGROUP DISTANCE; KOHN-SHAM EQUATION; QUANTUM CHEMISTRY; SELF CONSISTENT FIELD;

QUANTUM THEORY;

EID: 0343391097     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1290003     Document Type: Article

References (42)

1. R. McWeeny, Methods of Molecular Quantum Mechanics (Academic, New York, 1989).
2. S. Huzinaga and A. A. Cantu, J. Chem. Phys. 55, 5543 (1971).
3. S. Huzinaga, D. McWilliams, and A. A. Cantu, Adv. Quantum Chem. 7, 187 (1973).
4. V. Bonifacic and S. Huzinaga, J. Chem. Phys. 60, 2770 (1974).
5. Z. Barandiarán and L. Seijo, J. Chem. Phys. 89, 5739 (1988).
6. J. A. Mejías and J. F. Sanz, J. Chem. Phys. 102, 327 (1995).
7. J. A. Mejías and J. F. Sanz, J. Chem. Phys. 102, 850 (1995).
8. K. Otha, Y. Yoshioka, K. Morokuma, and K. Kitaura, Chem. Phys. Lett. 101, 12 (1983).
9. Ph. Durand and J. P. Malrieu, in Advances in Chemical Physics: Ab initio Methods in Quantum Chemistry, edited by K. P. Lawley (Wiley, Chichester, 1987), Part I, p. 321.
10. S. Katsuki, J. Chem. Phys. 98, 496 (1993).
11. F. Alary, R. Poteau, J. Barthelat, H. Abou el Makarim, and J. Daudey, XXV Congresso Internazionale dei Chimici Teorici di Espressione Latina, Napoli, 13-18 Settembre, Comunicazioni orali 27, 1999.
12. J. A. Mejías and J. F. Sanz, J. Chem. Phys. 99, 1255 (1993).
13. I. Frank, S. Grimme, M. von Arnim, and S. D. Peyerimhoff, Chem. Phys. 199, 145 (1995).
14. P. N. Day, H. H. Jensen, M. S. Gordon, S. P. Webb, W. J. Stevens, M. Krauss, D. Garmer, H. Basch, and D. Cohen, J. Chem. Phys. 105, 1968 (1996).
15. W. Chen and M. S. Gordon, J. Chem. Phys. 105, 11081 (1996).
16. N. C. Hernández and J. F. Sanz, J. Comput. Chem. 20, 1145 (1999).
17. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
18. R. G. Parr and W. Yang, Density Functional Theory in Atoms and Molecules (Oxford University Press, New York, 1989).
19. D. R. Hamann, M. Schlüter, and C. Chang, Phys. Rev. Lett. 43, 1494 (1979).
20. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
21. D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
22. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
23. Y. V. Abarenkov, V. L. Bulatov, R. Godby, V. Heine, M. C. Payne, P. V. Souchko, A. V. Titov, and I. I. Tupitsyn, Phys. Rev. B 56, 1743 (1997).
24. N. Govind, Y. A. Wang, A. J. R. da Silva, and E. A. Carter, Chem. Phys. Lett. 295, 129 (1998).
25. T. A. Wesolowski and J. Weber, Chem. Phys. Lett. 248, 71 (1996).
26. T. A. Wesolowski, J. Chem. Phys. 106, 8516 (1997).
27. J. C. Phillips and L. Kleiman, Phys. Rev. 116, 287 (1959).
28. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).
29. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
30. P. O. Löwdin, Phys. Rev. 97, 1474 (1955); 97, 1490 (1955).
31. P. O. Löwdin, Phys. Rev. 97, 1474 (1955); 97, 1490 (1955).
32. B. G. Höer and Chung, Int. J. Quantum Chem. 14, 623 (1978).
33. C. W. Murray, N. C. Handy, and G. J. Laming, Mol. Phys. 78, 997 (1993).
34. M. Dupuis, S. Chin, and A. Márquez, in Relativistic and Electron Correlation Effects in Molecules and Solids, NATO ASI Series, edited by G. L. Malli (Plenum, New York, 1994).
35. H. F. King and M. Dupuis, J. Comput. Phys. 21, 144 (1976).
36. M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. 65, 111 (1976).
37. S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986).
38. J. C. Slater, Quantum Theory of Molecular and Solids, Vol. 4 in The Self-Consistent Field for Molecular and Solids (McGraw-Hill, New York, 1974).
39. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
40. C. L. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
41. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
42. S. F. Boys and F. Bernaldi, Mol. Phys. 19, 553 (1970).