Local correlation potentials from Brueckner coupled-cluster theory

Journal of Chemical Physics

Volumn 122, Issue 24, 2005, Pages

  Hesselmann A ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BRUECKNER COUPLED-CLUSTER THEORY; CORRELATION POTENTIALS; DENSITY FUNCTION THEORY (DFT); WAVE FUNCTIONS;

ARGON; CARBON MONOXIDE; CHEMICAL RELAXATION; ELECTRONIC PROPERTIES; HELIUM; INERT GASES; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; NEON; OSCILLATIONS; PERTURBATION TECHNIQUES;

CORRELATION METHODS;

EID: 22544454459     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1947167     Document Type: Article

References (46)

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
2. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
3. A. D. Becke, J. Chem. Phys. 107, 8554 (1997).
4. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
5. A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002).
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
7. C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997).
8. M. Lein, J. F. Dobson, and E. K. U. Gross, J. Comput. Chem. 20, 12 (1999).
9. E. Hult, H. Rydberg, B. I. Lundquvist, and D. C. Langreth, Phys. Rev. B 59, 4708 (1999).
10. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. 80, 4153 (1998).
11. A. HeΒelmann, G. Jansen, and M. Schütz, J. Chem. Phys. 122, 014103 (2005).
12. C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).
13. M. J. Allen and D. J. Tozer, J. Chem. Phys. 117, 11113 (2002).
14. A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994).
15. I. Grabowski, S. Hirata, S. Ivanov, and R. J. Bartlett, J. Chem. Phys. 116, 4415 (2002).
16. R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005).
17. A. HeΒelmann and G. Jansen, Chem. Phys. Lett. 315, 248 (1999).
18. A. HeΒelmann, Ph.D. thesis, Universität Duisburg-Essen, 2003.
19. I. Lindgren and S. Salomonson, Int. J. Quantum Chem. 90, 294 (2002).
20. K. Jankowski, K. Nowakowski, and J. Wasilewski, Chem. Phys. Lett. 389, 393 (2004).
21. J. Wasilewski, K. Nowakowski, and K. Jankowski, Struct. Chem. 15, 437 (2004).
22. L. Z. Stolarczyk and H. J. Monkhorst, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 267 (1984).
23. G. E. Scuseria, Int. J. Quantum Chem. 55, 165 (1995).
24. G. E. Scuseria, Chem. Phys. Lett. 226, 251 (1994).
25. I. Lindgren, J. Lindgren, and A.-M. Mårtensson, Z. Phys. A 279, 113 (1976).
26. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, New York, 1996).
27. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
28. R. T. Sharp and G. K. Horton, Phys. Rev. 90, 317 (1953).
29. A. Görling, Phys. Rev. Lett. 83, 5459 (1999).
30. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001).
31. S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke, and J. D. Talman, J. Chem. Phys. 115, 1635 (2001).
32. G. Menconi, D. J. Tozer, and S. Liu, Phys. Chem. Chem. Phys. 17, 3739 (2000).
33. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
34. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, Version 2002.8, a package of ab initio programs, 2004, see http:www.molpro.net.
35. A. K. Wilson, T. van Mourik, and T. H. Dunning, J. Mol. Struct.: THEOCHEM 388, 339 (1997).
36. S. Ivanov, S. Hirata, and R. J. Bartlett, J. Chem. Phys. 116, 1269 (2002).
37. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002).
38. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).
39. W. L. Meerts, F. H. D. Leeuw, and A. Dymanus, Chem. Phys. 22, 319 (1977).
40. CRC Handbook of Chemistry and Physics, 77th ed., edited by, D. R. Lide, (CRC, Florida, 1997).
41. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
42. D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 116, 1760 (2002).
43. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
44. A. HeΒelmann and G. Jansen, Phys. Chem. Chem. Phys. 5, 5010 (2003).
45. T. Koga, Y. Kasai, and A. J. Thakkar, Int. J. Quantum Chem. 46, 689 (1993).
46. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Int. J. Quantum Chem. 61, 231 (1997).