The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

Journal of Chemical Physics

Volumn 128, Issue 23, 2008, Pages

  Xie, Wangshen ^a   Song, Lingchun ^a   Truhlar, Donald G ^a   Gâo, Jiali ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARSENIC COMPOUNDS; DYNAMICS; ELECTRONIC STRUCTURE; FUNCTIONS; IONIC CONDUCTION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OPTIMIZATION; POLARIZATION; POWER GENERATION; QUANTUM CHEMISTRY; SPEED;

AMERICAN INSTITUTE OF PHYSICS (AIP); CHARGE DELOCALIZATION; ELECTRONIC ENERGIES; ENTIRE SYSTEM; EXPLICIT POLARIZATION; FIRST DERIVATIVES; FOCK MATRIX; FORCE FIELD (FF); HARVARD; MANY-BODY; MODEL COMPOUNDS; MOLECULAR DYNAMICS SIMULATIONS (MDS); MOLECULAR SYSTEMS; POLARIZABLE POTENTIAL; SELF-CONSISTENT-FIELD (SCF);

WAVE FUNCTIONS;

ARTICLE; COMPUTER PROGRAM; COMPUTER SIMULATION; ELECTRON;

COMPUTER SIMULATION; ELECTRONS; SOFTWARE;

EID: 47249085107     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2936122     Document Type: Article

References (37)

1. W. Xie and J. Gao, J. Chem. Theory Comput. 3, 1890 (2007).
2. J. Gao, Rev. Comput. Chem. 7, 119 (1995).
3. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972).
4. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
5. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
6. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
7. J. Gao, J. Phys. Chem. B 101, 657 (1997).
8. J. Gao, J. Chem. Phys. 109, 2346 (1998).
9. S. J. Wierzchowski, D. A. Kofke, and J. Gao, J. Chem. Phys. 119, 7365 (2003).
10. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Quantum Chem. Symp. 13, 225 (1979).
11. K. Kitaura, S. Sugiki, T. Nakano, Y. Komeiji, and M. Uebayasi, Chem. Phys. Lett. 336, 163 (2001).
12. P. Pulay, Mol. Phys. 17, 197 (1969).
13. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
14. J. Gao, J. Comput. Chem. 18, 1062 (1997).
15. J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys. 43, S129 (1965).
16. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
17. P. Amara, M. J. Field, C. Alhambra, and J. Gao, Theor. Chem. Acc. 104, 336 (2000).
18. B. R. Brooks, R. E. Bruccoleni, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983).
19. G. G. Ferenczy, J.-L. Rivail, P. R. Surján, and G. Náray-Szabo, J. Comput. Chem. 13, 830 (1992).
20. V. Thery, D. Rinaldi, J.-L. Rivail, B. Maigret, and G. G. Ferenczy, J. Comput. Chem. 15, 269 (1994).
21. J. Gao, P. Amara, C. Alhambra, and M. J. Field, J. Phys. Chem. A 102, 4714 (1998).
22. J. Pu, J. Gao, and D. G. Truhlar, ChemPhysChem 6, 1853 (2005).
23. T.-S. Lee, J. P. Lewis, and W. Yang, Comput. Mater. Sci. 12, 259 (1998).
24. S. W. Rick and S. J. Stuart, Rev. Comput. Chem. 18, 89 (2002).
25. J. W. Ponder and D. A. Case, Adv. Protein Chem. 66, 27 (2003).
26. F. J. Vesely, J. Comput. Phys. 24, 361 (1977).
27. B. T. Thole, Chem. Phys. 59, 341 (1981).
28. J. Gao, D. Habibollahzadeh, and D. Shao, J. Phys. Chem. 99, 16460 (1995).
29. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988).
30. A. K. Rapṕ and W. A. Goddard III, J. Phys. Chem. 95, 3358 (1991).
31. D. M. York and W. Yang, J. Chem. Phys. 104, 159 (1996).
32. A. Van der Vaart and K. M. Merz, Jr., J. Am. Chem. Soc. 121, 9180 (1999).
33. Y. Mo and J. Gao, J. Phys. Chem. B 110, 2916 (2006).
34. J. Gao, S. Ma, D. T. Major, K. Nam, J. Pu, and D. G. Truhlar, Chem. Rev. (Washington, D.C.) 106, 3188 (2006).
35. A. V. Marenich, R. M. Olson, A. Chamberlin, C. J. Cramer, and D. G. Truhlar, J. Chem. Theory Comput. 3, 2055 (2007).
36. J. Pu, J. Gao, and D. G. Truhlar, J. Phys. Chem. A 108, 632 (2004).
37. J. Pu, J. Gao, and D. G. Truhlar, J. Phys. Chem. A 108, 5454 (2004).