Group functions approach based on the combination of strictly local geminals and molecular orbitals

International Journal of Quantum Chemistry

Volumn 106, Issue 3, 2006, Pages 571-587

  Tokmachev, A M ^a   Tchougreeff A L ^b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

systems; Geminals; Hybrid schemes; Local states; MNDO

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTATIONAL COMPLEXITY; COSTS; NUMERICAL ANALYSIS; QUANTUM THEORY;

Π-SYSTEMS; GEMINALS; HYBRID SCHEMES; LOCAL STATES; MNDO;

MOLECULAR ORIENTATION;

EID: 33645294902     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20795     Document Type: Conference Paper

References (53)

1. Goedecker, S. Rev Mod Phys 1999, 71, 1085.
2. Wu, S. Y.; Jayanthi, C. S. Phys Rep 2002, 358, 1.
3. Goedecker, S. Phys Rev B 1998, 58, 3501.
4. Kohn, W. Phys Rev Lett 1996, 76, 3168.
5. Stewart, J. J. P. Int J Quantum Chem 1996, 58, 133.
6. Rubio, J.; Povill, A.; Malrieu, J. P.; Reinhardt, P. J Chem Phys 1997, 107, 10044.
7. White, S. R.; Martin, R. L. J Chem Phys 1999, 110, 4127.
8. Warshel, A.; Levitt, M. J Mol Biol 1976, 103, 227.
9. Lennard-Jones, J. E. Proc R Soc A 1937, 158, 280.
10. Gao, J. In Reviews in Computational Chemistry; VCH: New York, 1995; p 119.
11. Sherwood, P. In Modern Methods and Algorithms of Quantum Chemistry; Proceedings; 2nd Ed.; Grotendorst, J., Ed.; NIC Series; John von Neumann Institute for Computing: Jülich, 2000; p 257.
12. Tchougréeff, A. L.; Tokmachev, A. M. In Advanced Topics in Theoretical Chemical Physics; Maruani, J.; Lefebvre, R.; Brändas, E., Eds.; Kluwer: Dordrecht, the Netherlands, 2003; p 27.
13. Tchougréeff, A. L. Phys Chem Chem Phys 1999, 1, 1051.
14. Tokmachev, A. M.; Tchougréeff, A. L.; Misurkin, I. A. J Mol Struct (Theochem) 2000, 506, 17.
15. Tokmachev, A. M.; Tchougréeff, A. L. Int J Quantum Chem 2001, 84, 39.
16. Tchougréeff, A. L.; Tokmachev, A. M. Int J Quantum Chem 2004, 96, 175.
17. Tchougréeff, A. L. J Mol Struct (Theochem) 2003, 630, 243.
18. Tokmachev, A. M.; Tchougréeff, A. L. J Comput Chem 2001, 22, 752.
19. Tokmachev, A. M.; Tchougréeff, A. L. J Phys Chem A 2003, 107, 358.
20. Bingham, R. C; Dewar, M. J. S.; Lo, D. H. J Am Chem Soc 1975, 97,1302.
21. Dewar, M. J. S.; Thiel, W. J Am Chem Soc 1977, 99, 4899.
22. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
23. Stewart, J. J. P. J Comp Chem 1989, 10, 209.
24. Surján, P. R. In Topics in Current Chemistry; Vol 203; Springer-Verlag: Berlin, 1999; p 63.
25. Surján, P. R.; Lázár, A. J Mol Struct (Theochem) 1998, 455, 175.
26. Polezzo, S.; Fantucci, P. Mol Phys 1978, 36, 1835.
27. Rassolov, V. A. J Chem Phys 2002, 117, 5978.
28. Randić, M.; Maksić, Z. B. Chem Rev 1972, 72, 43.
29. Hay, B. P.; Hancock, R. D. Coord Chem Rev 2001, 212, 61.
30. Tokmachev, A. M.; Tchougréeff, A. L. J Phys Chem A 2005, 109, 7613.
31. Hollauer, E.; Nascimento, M. A. C. J Chem Phys 1993, 99, 1207.
32. Mo, Y.; Gao, J. J Comp Chem 2000, 21, 1458.
33. McWeeny, R. Methods of Molecular Quantum Mechanics; 2nd Ed.; Academic Press: London, 1992.
34. Soudackov, A. V.; Tchougréeff, A. L.; Misurkin, I. A. Int J Quantum Chem 1996, 58, 161.
35. Humbel, S.; Sieber, S.; Morokuma, K. J Chem Phys 1996, 105, 1959.
36. Bobrowicz, F. W.; Goddard, W. A., III. In Modern Theoretical Chemistry: Methods of Electronic Structure Theory; Vol 3; Schaefer, H. F., III; Plenum: New York, 1977; p 79.
37. Cullen, J. M. Int J Quantum Chem 1995, 56, 97.
38. Li, J. B.; McWeeny, R. Int J Quantum Chem 2002, 89, 208.
39. Foster, J. M.; Boys, S. F. Rev Mod Phys 1960, 32, 300.
40. Edmiston, C.; Ruedenberg, K. Rev Mod Phys 1963, 35, 457.
41. Perkins, P. G.; Stewart, J. J. P. J Chem Soc Faraday Trans 1982, 78, 285.
42. Gao, J.; Amara, P.; Alhambra, C.; Field, M. J. J Phys Chem A 1998, 102, 4714.
43. Smite, G. F.; Altona, C. Theor Chim Acta 1985, 67, 461.
44. Diner, S.; Malrieu, J. P.; Claverie, P. Theor Chim Acta 1969, 13, 1.
45. van Veen, E. H. Chem Phys Lett 1976, 41, 540.
46. Johnson, K. E.; Johnston, D. B.; Lipsky, S. J Chem Phys 1979, 70, 3844.
47. Petrongolo, C.; Buenker, R. J.; Peyerimhoff, S. D. J Chem Phys 1982, 76, 3655.
48. Lindh, R.; Roos, B. O. Int J Quantum Chem 1989, 35, 813.
49. Martin, C. H.; Freed, K. F. J Chem Phys 1994, 101, 4011.
50. Coulson, C.; Golebievski, A. Proc Phys Soc 1961, 78, 1310.
51. Misurkin, I. A.; Ovchinnikov, A. A. J Struct Chem 1965, 5, 888 [in Russian].
52. Misurkin, I. A.; Ovchinnikov, A. A. Opt Spectr 1964, 16, 228 [in Russian].
53. Misurkin, I. A.; Ovchinnikov, A. A. Usp Khim 1977, 46, 1833.