Looking at self-consistent-charge density functional tight binding from a semiempirical perspective

Journal of Physical Chemistry A

Volumn 111, Issue 26, 2007, Pages 5751-5755

  Otte, Nikolaj ^a   Scholten, Mirjam ^a   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BIOMOLECULES; DENSITY FUNCTIONAL THEORY; EXCITED STATES;

BIOMOLECULAR APPLICATIONS; SEMIEMPIRICAL METHODS;

MOLECULAR DYNAMICS;

EID: 34547428921     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0700130     Document Type: Conference Paper

References (42)

1. Stewart, J. J. P. In Reviews in Computational Chemistry; Lipkowitz K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1990; Vol. 1, pp 45-81.
2. Zerner, M. C. In Reviews in Computational Chemistry; Lipkowitz K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1991; Vol. 2, pp 313-365.
3. Thiel, W. Adv. Chem. Phys. 1996, 93, 703-757.
4. Thiel, W. In Handbook of Molecular Physics and Quantum Chemistry; Wilson, S., Ed.; Wiley: Chicester, U.K., 2003; Vol. 2, pp 487-502.
5. Thiel, W. In Theory and Applications of Computational Chemistry; Dykstra, C. E., Kim, K. S., Frenking, G., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; pp 559-580.
6. Bredow, T.; Jug, K. Theor. Chem. Acc. 2005, 113, 1-14.
7. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899-4907.
8. Dewar, M. J. S.; Zoebisch, E.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
9. Stewart, J. J. P. J. Comput Chem. 1989, 10, 209-220.
10. Repasky, M. P.; Chandrasekhar, J.; Jorgensen, W. L. J. Comput. Chem. 2002, 23, 1601-1622.
11. Seifert, G.; Eschrig, H.; Bieger, W. Z. Phys. Chem. (Leipzig) 1986, 267, 529-539.
12. Seifert, G.; Porezag, D.; Frauenheim, T. Int. J. Quantum Chem. 1996, 58, 185-192.
13. Elstner, M.; Porezag, D.; Jungnickel, G.; Eisner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260-7268.
14. Cui, Q.; Elstner, M.; Kaxiras, E.; Frauenheim, T.; Karplus, M. J. Phys. Chem. B 2001, 105, 569-585.
15. Riccardi, D.; Schaefer, P.; Yang, Y.; Yu, H. B.; Ghosh, N.; PratResina, X.; König, P.; Li, G. H.; Xu, D. G.; Guo, H.; Elstner, M.; Cui, Q. J. Phys. Chem. B 2006, 110, 6458-6469.
16. Elstner, M.; Frauenheim, T.; Suhai, S. J. Mol. Struct. (THEOCHEM) 2003, 632, 29-41.
17. Elstner, M. Theor. Chem. Acc. 2006, 7/6, 316-325.
18. Witek, H. A.; Morokuma, K. J. Comput. Chem. 2004, 25, 1858-1864.
19. Krüger, T.; Elstner, M.; Schiffeis, P.; Frauenheim, T. J. Chem. Phys. 2005, 122, 114110.
20. Sattelmeyer, K. W.; Tirado-Rives, J.; Jorgensen, W. L. J. Phys. Chem. A 2006, 110, 13551-13559.
21. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 706, 1063-1069.
22. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 772, 7374-7383.
23. Redfern, P. C.; Zapol, P.; Curtiss, L. A.; Raghavachari, K. J. Phys. Chem. A 2000, 104, 5850-5854.
24. Kolb, M. Ph.D. Thesis, Universität Wuppertal, Germany, 1991.
25. Kolb, M.; Thiel, W. J. Comput. Chem. 1993, 14, 775-789.
26. Weber, W. Ph.D. Thesis, Universität Zürich, Switzerland, 1996.
27. Weber, W.; Thiel, W. Theor. Chem. Acc. 2000, 103, 495-506.
28. Scholten, M. Ph.D. Thesis, Universität Düsseldorf, Germany, 2003.
29. Wanko, M.; Garavelli, M.; Bernardi, F.; Niehaus, T. A.; Frauenheim, T.; Elstner, M. J. Chem. Phys. 2004, 120, 1674-1692.
30. Patchkovskii, S.; Thiel, W. J. Comput. Chem. 1996, 17, 1318-1327.
31. Witek, H. A.; Irle, S.; Morokuma, K. J. Chem. Phys. 2004, 121, 5163-5170.
32. Thiel, W. MNDO99, version 6.1; Max-Planck-Institut für Kohlenforschung: Mülheim an der Ruhr, Germany, 2006.
33. Ibrahim, M. R.; Schleyer, P. v. R. J. Comput. Chem. 1985, 6, 157-167.
34. Thiel, W. Tetrahedron 1988, 44, 7393-7408.
35. Möhle, K.; Hofmann, H.-J.; Thiel, W. J. Comput. Chem. 2001, 22, 509-520.
36. Halgren, T. A. J. Comput. Chem. 1996, 17, 520-552.
37. Bocola, M.; Thiel, W. to be published.
38. Wanko, M.; Hoffmann, M.; Strodel, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. J. Phys. Chem. B 2005, 109, 3606-3615.
39. M. Hofmann, M.; Wanko, M.; Strodel, P.; König, P. H.; Frauenheim, T.; Schulten, K.; Thiel, W.; Tajkhorship, E.; Elstner, M. J. Am. Chem. Soc. 2006, 128, 10808-10818.
40. Otte, N. Ph.D. thesis, Universität Düsseldorf, Germany, 2006.
41. Otte, N.; Bocola, M.; Thiel, W. to be published.
42. Tuttle, T.; Thiel, W. Submitted for publication.