A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction

Journal of Chemical Physics

Volumn 129, Issue 5, 2008, Pages

  Genoni, Alessandro ^a,b   Merz, Kenneth M ^a   Sironi, Maurizio ^b  

^a UNIVERSITY OF FLORIDA   (United States)

^b UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR PHYSICS; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

COMPUTATIONAL COSTS; ELMO APPROACH; EXTREMELY LOCALIZED MOLECULAR ORBITALS; FUTURE APPLICATIONS; HARTREE-FOCK; LARGE MOLECULES; LARGE SYSTEMS; LOCALIZED MOLECULAR ORBITAL; VARIATIONAL PARAMETERS; WAVE FUNCTIONS;

MOLECULES;

EID: 49349114701     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2961015     Document Type: Article

References (55)

1. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
2. W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
3. W. Yang and T.-S. Lee, J. Chem. Phys. 103, 5674 (1995).
4. S. L. Dixon and K. M. Merz, Jr., J. Chem. Phys. 104, 6643 (1996).
5. S. L. Dixon and K. M. Merz, Jr., J. Chem. Phys. 107, 879 (1997).
6. S. R. Gadre, R. N. Shirsat, and A. C. Limaye, J. Phys. Chem. 98, 9165 (1994).
7. K. Babu and S. R. Gadre, J. Comput. Chem. 24, 484 (2003).
8. K. Babu, V. Ganesh, S. R. Gadre, and N. E. Ghermani, Theor. Chem. Acc. 111, 255 (2004).
9. T. E. Exner and P. G. Mezey, J. Phys. Chem. A 106, 11791 (2002).
10. T. E. Exner and P. G. Mezey, J. Comput. Chem. 24, 1980 (2003).
11. Z. Szekeres, P. G. Mezey, and P. R. Surján, Chem. Phys. Lett. 424, 420 (2006).
12. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
13. E. Prodan and W. Kohn, Proc. Natl. Acad. Sci. U.S.A. 102, 11635 (2005).
14. E. Prodan, Phys. Rev. B 73, 085108 (2006).
15. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
16. H. Stoll, G. Wagenblast, and H. Preuss, Theor. Chim. Acta 57, 169 (1980).
17. Z. Szekeres and P. R. Surján, Chem. Phys. Lett. 369, 125 (2003).
18. M. Sironi and A. Famulari, Theor. Chem. Acc. 103, 417 (2000).
19. G. F. Smits and C. Altona, Theor. Chim. Acta 67, 461 (1985).
20. A. Fornili, M. Sironi, and M. Raimondi, J. Mol. Struct.: THEOCHEM 632, 157 (2003).
21. M. F. Guest, I. J. Bush, H. J. J. van Dam, P. Sherwood, J. M. H. Thomas, J. H. van Lenthe, R. W. A. Havenith, and J. Kendrick, Mol. Phys. 103, 719 (2005).
22. M. Sironi, A. Famulari, M. Raimondi, and S. Chiesa, J. Mol. Struct.: THEOCHEM 529, 47 (2000).
23. E. Burresi and M. Sironi, Theor. Chem. Acc. 112, 247 (2004).
24. A. Genoni and M. Sironi, Theor. Chem. Acc. 112, 254 (2004).
25. A. Genoni, A. Fornili, and M. Sironi, J. Comput. Chem. 26, 827 (2005).
26. M. Ghitti, A. Genoni, M. Civera, A. Fornili, S. Pieraccini, and M. Sironi, Proceedings of the International Karlsruhe Nanoscience Workshop, University of Karlsruhe, 2005.
27. A. Genoni, M. Ghitti, S. Pieraccini, and M. Sironi, Chem. Phys. Lett. 415, 256 (2005).
28. M. Sironi, A. Genoni, M. Civera, S. Pieraccini, and M. Ghitti, Theor. Chem. Acc. 117, 685 (2007).
29. A. Fornili, Y. Moreau, M. Sironi, and X. Assfeld, J. Comput. Chem. 27, 515 (2006).
30. A. Fornili, P. F. Loos, M. Sironi, and X. Assfeld, Chem. Phys. Lett. 427, 236 (2006).
31. X. Assfeld and J. L. Rivail, Chem. Phys. Lett. 263, 100 (1996).
32. N. Ferr̀, X. Assfeld, and J. L. Rivail, J. Comput. Chem. 23, 610 (2002).
33. S. Diner, J. P. Malrieu, P. Claverie, and F. Jordan, Chem. Phys. Lett. 2, 319 (1968).
34. S. Diner, J. P. Malrieu, and P. Claverie, Theor. Chim. Acta 13, 1 (1969).
35. J. P. Malrieu, P. Claverie, and S. Diner, Theor. Chim. Acta 13, 18 (1969).
36. S. Diner, J. P. Malrieu, F. Jordan, and M. Gilbert, Theor. Chim. Acta 15, 100 (1969).
37. F. Jordan, M. Gilbert, J. P. Malrieu, and U. Pincelli, Theor. Chim. Acta 15, 211 (1969).
38. R. Bonaccorsi, C. Petrongolo, E. Scrocco, and J. Tomasi, Theor. Chim. Acta 15, 332 (1969).
39. R. Boča and P. Pelikán, Theor. Chim. Acta 50, 11 (1978).
40. R. Boča, Theor. Chim. Acta 61, 179 (1982).
41. P. R. Surján, M. Ŕv́sz, and I. Mayer, J. Chem. Soc., Faraday Trans. 2 77, 1129 (1981).
42. P. R. Surján and I. Mayer, Theor. Chim. Acta 59, 603 (1981).
43. P. R. Surján, I. Mayer, and M. Kert́sz, J. Chem. Phys. 77, 2454 (1982).
44. I. Mayer and P. R. Surján, J. Chem. Phys. 80, 5649 (1984).
45. T. Nagata and S. Iwata, J. Chem. Phys. 120, 3555 (2004).
46. S. Iwata and T. Nagata, Theor. Chem. Acc. 117, 137 (2007).
47. R. Z. Khaliullin, M. Head-Gordon, and A. T. Bell, J. Chem. Phys. 124, 204105 (2006).
48. R. Z. Khaliullin, E. A. Cobar, R. C. Lochan, A. T. Bell, and M. Head-Gordon, J. Phys. Chem. A 111, 8753 (2007).
49. E. Gianinetti, M. Raimondi, and E. Tornaghi, Int. J. Quantum Chem. 60, 157 (1996).
50. E. Gianinetti, I. Vandoni, A. Famulari, and M. Raimondi, Adv. Quantum Chem. 31, 251 (1998).
51. E. A. Hylleraas, Z. Phys. 65, 209 (1930).
52. H. E. Bethe and E. E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms (Springer, Berlin, 1957).
53. P. S. Epstein, Phys. Rev. 28, 695 (1926).
54. R. K. Nesbet, Proc. R. Soc. London, Ser. A 230, 312 (1955).
55. P. Pulay and S. Saebo, Theor. Chim. Acta 69, 357 (1986).