Accurate dipole moments from Hartree-Fock calculations by means of class IV charges

Journal of Chemical Physics

Volumn 111, Issue 3, 1999, Pages 885-892

  Li, Jiabo ^a   Xing, Jianhua ^a   Cramer, Christopher J ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001286398     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479199     Document Type: Article

References (51)

1. S. M. Bachrach, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1993), Vol. 5, p. 171.
2. R. S. Mulliken, J. Chem. Phys. 3, 564 (1935).
3. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
4. P.-O. Löwdin, J. Chem. Phys. 18, 365 (1950).
5. J. Li, T. Zhu, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. A 102, 1820 (1998).
6. J. Simons and J. Nichols, Quantum Mechanics in Chemistry (Oxford University Press, New York, 1997).
7. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
8. M. J. S. Dewar and E. G. Zoebisch, J. Mol. Struct.: THEOCHEM 180, 1 (1988).
9. M. J. S. Dewar and C. Jie, Organometallics 6, 1486 (1989).
10. M. J. S. Dewar and C. Jie, J. Mol. Struct.: THEOCHEM 187, 1 (1989).
11. M. S. J. Dewar and Y. Yate-Ching, Inorg. Chem. 29, 3881 (1990).
12. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
13. R. G. Parr and W. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).
14. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
15. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
16. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
17. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
18. J. Li, B. Williams, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 110, 724 (1999).
19. J. E. Ridley and M. C. Zerner, Theor. Chim. Acta 32, 111 (1973).
20. M. C. Zerner, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1990), Vol. 2, p. 313.
21. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
22. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993).
23. J. W. Storer, D. J. Giesen, C. J. Cramer, and D. G. Truhlar, J. Comput.-Aided Mol. Des. 9, 87 (1995).
24. C. A. Coulson and H. C. Longuet-Higgins, Proc. R. Soc. London 191, 39 (1947).
25. I. Mayer, Chem. Phys. Lett. 97, 270 (1983).
26. D. R. Armstrong, P. G. Perkins, and J. J. P. Stewart, J. Chem. Soc., Dalton Trans. 1973, 838 (1973).
27. (a) R. E. Easton, D. J. Giesen, A. Welch, C. J. Cramer, and D. G. Truhlar, Theor. Chim. Acta 93, 281 (1996).
28. (b) J. Li, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 99, 192 (1998).
29. (a) H. Tatewaki and S. Huzinaga, J. Comput. Chem. 1, 205 (1980).
30. (b) S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, and H. Tatewaki, in Gaussian Basis Sets for Molecular Calculations, edited by S. Huzinaga (Elsevier, Amsterdam, 1984).
31. AMSOL-version 6.5.3, G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, T. Zhu, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, University of Minnesota, Minneapolis, 1998,
32. based on AMPAC-version 2.1, D. A. Liotard, E. F. Healy, J. M. Ruiz, and M. J. S. Dewar.
33. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
34. GAMESOL-version 2.0, J. Li, T. Zhu, G. D. Hawkins, D. A. Liotard, D. Rinaldi, C. J. Cramer, and D. G. Truhlar, University of Minnesota, Minneapolis, 1998. This solvation module is based on GAMESS (Ref. 30).
35. GAUSSIAN94-RevE. 2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. A. Ayala, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
36. MN-GSM98.2.3, J. Li, T. Zhu, G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, University of Minnesota, Minneapolis, 1998. This solvation module is based on GAUSSIAN (Ref. 32).
37. R. C. Johnson, T. D. Power, J. S. Holt, B. Immaraporn, J. E. Monat, A. A. Sissoko, M. M. Yanik, A. V. Zagorodny, and S. M. Cybulski, J. Phys. Chem. 100, 18875 (1996).
38. J. S. Kwiatkowski and J. Leszczynski, J. Phys. Chem. 100, 941 (1996).
39. C. J. Cramer and D. G. Truhlar, J. Comput.-Aided Mol. Des. 6, 629 (1992).
40. G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, J. Chim. Phys. Phys.-Chim. Biol. 9-4, 1448 (1997).
41. J. Li, C. J. Cramer, and D. G. Truhlar, Biophys. Chem. 78, 147 (1999).
42. M. Orozco and F. J. Luque, Biopolymers 33, 1851 (1993).
43. J. E. Esterowkz, J. L. Miller, and P. A. Kollman, J. Phys. Chem. B 101, 10971 (1997).
44. D. A. Pearlman and S.-H. Kim, J. Mol. Biol. 211, 171 (1990).
45. J. Pranata, S. G. Wierschke, and W. L. Jorgensen, J. Am. Chem. Soc. 113, 2810 (1991).
46. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996).
47. A. D. Mackerell, J. Wiorkiewicz, and M. Karplus, J. Am. Chem. Soc. 117, 11946 (1995).
48. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986).
49. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem. 97, 269 (1993).
50. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmayer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
51. See AIP Document No. PAPS JCPSA6-111-301925 for seven pages of tables. These contain experimental and CMZ/cc-pVDZ dipole moments for the molecules in the database. Order by PAPS number and journal reference from American Institute of Physics, Physics Auxiliary Publication Service, Suite INO1, 2 Huntington Quadrangle, Melville, NY 11747-4502. Fax: 516-576-2223, e-mail: paps@aip.org. The price is $1.50 for each microfiche (98 pages) or $5.00 for photocopies of up to 30 pages, and $0.15 for each additional page over 30 pages. Make checks payable to the American Institute of Physics.