Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules

Journal of Physical Chemistry A

Volumn 110, Issue 50, 2006, Pages 13551-13559

  Sattelmeyer, Kurt W ^a   Tirado Rives, Julian ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIHEDRAL ANGLES; INTERMOLECULAR INTERACTION ENERGIES; MEAN ABSOLUTE ERRORS (MAE); MOLECULAR ORBITAL METHODS;

CONFORMATIONS; ENTHALPY; ERROR ANALYSIS; FREE RADICALS; HYDROGEN BONDS; ISOMERIZATION; STABILIZATION;

ORGANIC COMPOUNDS;

EID: 33846700979     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064544k     Document Type: Article

References (51)

1. Zerner, M. C. In Semiempirical Molecular Orbital Methods; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1991; Vol. 2, p 313-365.
2. Stewart, J. J. P. In Semiempirical Molecular Orbital Methods; Lipkowitz, K. B., Boyd: D. B., Eds.: VCH Publishers: New York, 1991; Vol. 1, p 45-81.
3. Pople, J. A.: Beveridge, D. L. In Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970.
4. Dewar, M. J. S.: Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899-4907.
5. Dewar, M. J. S.; Thiel. W. J. Am. Chem. Soc. 1977, 99, 4907-4917.
6. Dewar, M. J. S.: Zoebisch, E. G.; Healy, E. F.: Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
7. (a) Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209-220.
8. (b) Stewart. J. J. P. J. Comput. Chem. 1989, 10, 221-264.
9. Repasky, M. P.; Chandrasekhar, J.: Jorgensen. W. L. J. Comput. Chem. 2002, 23, 1601-1622.
10. Tubert-Brohman, I.; Guimarães, C. R. W.; Repasky, M. P.; Jorgensen, W. L. J. Comput. Chem. 2004, 25, 138-150.
11. Tubert-Brohman, I.; Guimarães, C. R. W.; Jorgensen, W. L. J. Chem. Theory Comput. 2005, 1, 817-823.
12. Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. J. P. J. Comput. Chem. 2006, 27, 1101-1111.
13. Sattelmeyer, K. W., Tubert-Brohman, I.; Jorgensen, W. L. J. Chem. Theory Comput. 2006, 2, 413-419.
14. (a) Gao, J. Acc. Chem. Res. 1996, 29, 298-305.
15. (b) Monard. G.; Merz, K. M., Jr. Acc. Chem. Res. 1999, 32, 904-911.
16. (c) Warshel, A. Ann. Rev. Biophys. Biomol. Struct. 2003, 32, 425-443.
17. (d) Ridder. L.; Mulholland, A. J. Curr. Top. Med. Chem. 2003, 3, 1241-1256.
18. Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B 1995, 51, 12947-12957.
19. Seifert, G.; Porezag, D.; Frauenheim, T. Int. J. Quantum Chem. 1996, 58, 185-192.
20. Elstner, M.; Porezag, D.; Jungnickel, G.; Eisner, J.; Haugk, M.; Frauenheim, Th.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260-7268.
21. (a) Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69-89.
22. (b) Hall, G. G. Proc. R. Soc.-London Ser. A 1951, 205, 541-552.
23. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397-1412.
24. Streitwieser, A. J. Am. Chem. Soc. 1960, 82, 4123-4135.
25. Niehaus, T. A.; Elstner, M.; Frauenheini, T.; Suhai, S. Theochem. 2001, 541, 185-194.
26. Krüger, T.; Elstner, M.; Schiffels, P.; Frauenheim, T. J. Chem. Phys. 2005, 122, 114110.
27. Jorgensen, W. L.; Tirado-Rives, J. J. Comput. Chem. 2005, 26, 1689-1700.
28. (a) Stewart, J. J. P. J. Comput. Aided Mol. Des. 1990, 4, 1-105.
29. (b) Code and parameter files to modify MOPAC for PDDG/PM3 calculations are available at http://www.jorgensenresearch.com
30. Frisch, M. J.; Gaussian03, Revision B.03; Gaussian, Inc.: Pittsburgh PA, 2003 [Full reference given in the Supporting Information].
31. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101 Release 12: Ed.: Johnson, R. D., III, Ed.; NIST: Gathersburg, MD, 2005; http://srdata.nist.gov/cccbdb
32. (a) Stewart, J. J. P. J. Mol. Model. 2004, 10, 6-12.
33. (b) Grimme, S. Angew. Chem. Int. Ed. 2006, 45, 4460-4464.
34. (a) Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063-1079.
35. (b) Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374-7383.
36. (a) Csonka, G. I.; Ruzinsky, A.; Tao, J.: Perdew, J. P. Int. J. Quantum Chem. 2005, 101, 506-511.
37. (b) Brothers, E. N.; Scuseria, G. E. J. Chem. Theory Comput. 2006, 2, 1045-1049.
38. Voityuk, A. A. J. Chem. Theory Comput. 2006, 2, 1038-1044.
39. Brothers, E. N.; Merz, K. M., Jr. J. Phys. Chem. A 2004, 108, 2904-2911.
40. Halgren, T. A. J. Comput. Chem. 1999, 20, 730-748.
41. Tsuzuki, S.; Lüthi, H.-P. J. Chem. Phys. 2001, 114, 3949-3957.
42. Halgren, T. A. J. Comput. Chem. 1996, 17, 520-552.
43. (a) Weber, W.; Thiel, W. Theor. Chem. Acc. 2000, 103, 495-506.
44. (b) Mohle, K.; Hofmann, H.-J.; Thiel, W. J. Comput. Chem. 2001, 22, 509-520.
45. Cummins, P. L.; Titmuss, S. J.; Jayatilaka, D.; Bliznyuk, A. A.; Rendell, A. P.; Gready, J. E. Chem. Phys. Lett. 2002, 352, 245-251.
46. (a) van der Vaart, A.; Merz, K. M. J. J. Phys. Chem. A 1999, 103, 3321-3329.
47. (b) van der Vaart, A.; Merz, K. M. J. J. Am. Chem. Soc. 1999, 121, 9182-9190.
48. Hobza, P.; Kabelac, M.; Sponer, J.; Mejzlik, P.; Vondrasek, J. J. Comput. Chem. 1997, 18, 1136-1150.
49. For recent examples and more references, see: (a) Acevedo, O.; Jorgensen, W. L. J. Am. Chem. Soc. 2005, 127, 8829-8834.
50. (b) Acevedo, O.; Jorgensen, W. L. J. Am. Chem. Soc. 2006, 128, 6141-6146.
51. Kalinowski, J. A.; Lesyng, B.; Thompson, J. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2545-2549.