The field-adapted ADMA approach: Introducing point charges

Journal of Physical Chemistry A

Volumn 108, Issue 19, 2004, Pages 4301-4309

  Exner, Thomas E ^a   Mezey, Paul G ^b,c  

^a UNIVERSITY OF KONSTANZ   (Germany)

^b MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON DENSITY MEASUREMENT; ELECTROSTATICS; FUZZY CONTROL; MATRIX ALGEBRA; MOLECULES; PROTEINS; QUANTUM THEORY; SET THEORY;

ADJUSTABLE DENSITY MATRIX ASSEMBLER (ADMA); DENSITY MATRICES; LINEAR SCALING;

MACROMOLECULES;

EID: 2542484339     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037447p     Document Type: Article

References (51)

1. Walker, P. D.; Mezey, P. G. J. Am. Chem. Soc. 1993, 115, 12423.
2. Walker, P. D.; Mezey, P. G. J. Am. Chem. Soc. 1994, 116, 12022.
3. Walker, P. D.; Mezey, P. G. Can. J. Chem. 1994, 72, 2531.
4. Walker, P. D.; Mezey, P. G. J. Math. Chem. 1995, 17, 203.
5. Mezey, P. G. J. Math. Chem. 1995, 18, 141.
6. Mezey, P. G. Adv. Quantum Chem. 1996, 27, 163.
7. Mezey, P. G. Int. J. Quantum Chem. 1997, 63, 39.
8. Mezey, P. G. Int. Rev. Phys. Chem. 1997, 16, 361.
9. Goedecker, S. Rev. Mod. Phys. 1999, 71, 1085.
10. Yang, W. J. Mol. Struct. (THEOCHEM) 1992, 255, 461.
11. St-Amant, A. A Gaussian Implementation of Yang's Divide-and-Conquer Density-Functional Theory Approach. In Chemical Applications of Density-Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; ACS Symposium Series 629; American Chemical Society: Washington, DC, 2002; pp 70-84.
12. Babu, K.; Gadre, S. R. J. Comput. Chem. 2003, 24, 484.
13. Gadre, S. R.; Shirsat, R. N.; Limaye, A. C. J. Phys. Chem. 1994, 98, 9165.
14. Bowler, D. R.; Bush, I. J.; Gillan, M. J. Int. J. Quantum Chem. 2000, 77, 831.
15. Gogonea, V.; Merz, K. M., Jr. J. Phys. Chem. A 1999, 103, 5171.
16. Li, X.-P.; Nunes, R. W.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10891.
17. Scuseria, G. E.; Ayala, P. Y. J. Chem. Phys. 1999, 111, 8330.
18. Friesner, R. A.; Murphy, R. B.; Beachy, M. D.; Ringnalda, M. N.; Pollard, W. T.; Dunietz, B. D.; Cao, Y. J. Phys. Chem. A 1999, 103, 1913.
19. Exner, T. E.; Mezey, P. G. J. Comput. Chem. 2003, 24, 1980.
20. Exner, T. E.; Mezey, P. G. J. Phys. Chem. A 2002, 106, 11791.
21. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
22. Mezey, P. G. Mol. Phys. 1999, 96, 169.
23. Mezey, P. G.; Walker, P. D. Drug Discovery Today 1997, 2, 6.
24. Mezey, P. G. J. Comput. Chem. 1998, 19, 1344.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
26. Gao, J. Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1995; Vol. 7, pp 119-185.
27. Amara, P.; Field, M. J. Combined Quantum Mechanical and Molecular Mechanical Potentials. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. C., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, UK, 1998; pp 431-437.
28. Ruiz-López, M. F.; Rivail, J.-L. Combined Quantum Mechanical and Molecular Mechanical Approaches to Chemical and Biochemical Reactivity. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. C., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, UK, 1998; pp 437-448.
29. Gao, J. Hybrid Quantum Mechanical/Molecular mechanical (QM/ MM) Methods. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. C., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, UK, 1998; pp 1257-1263.
30. Metz, K. M., Jr.; Stanton, R. V. Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. C., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, UK, 1998; pp 2330-2343.
31. Tomasi, J.; Pomelli, C. S. Quantum Mechanics/Molecular Mechanics (QM/MM). In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. C., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, UK, 1998; pp 2343-2350.
32. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
33. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1841.
34. Mulliken, R. S. J. Chem. Phys. 1955, 23, 2338.
35. Mulliken, R. S. J. Chem. Phys. 1955, 23, 2343.
36. Löwdin, P.-O. Adv. Quantum Chem. 1970, 5, 185.
37. Cusachs, L. C.; Politzer, P. Chem. Phys. Lett. 1968, 1, 529.
38. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969, 51, 2657.
39. Collins, J. B.; Schleyer, P. v. R.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1976, 64, 5142.
40. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
41. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
42. Hariharan, P. C.; Pople, J. A. Mol. Phys. 1974, 27, 209.
43. Gordon, M. S. Phys. Lett. 1980, 76, 163.
44. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
45. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
46. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
47. Curtiss, L. A.; Raghavachari, K.; Redfern, P C.; Pople, J A. J. Chem. Phys. 2000, 112, 7374.
48. Curtiss, L. A.; Redfern, P. C.; Rassolov, V.; Kedziora, G.; Pople, J. A. J. Chem. Phys. 2001, 114, 9287.
49. Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. Nucleic Acids Res. 2000, 28, 235.
50. Antes, I.; Thiel, W. J. Phys. Chem. A 1999, 103, 9290.
51. Zhang, Y.; Lee, T.-S.; Yang, W. J. Chem. Phys. 1999, 110, 46.