Fast and accurate Coulomb calculation with Gaussian functions

Journal of Chemical Physics

Volumn 122, Issue 7, 2005, Pages

  Füsti Molnár, László ^a   Kong, Jing ^a  

^a Q Chem Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUOUS FAST MULTIPOLE METHODS (CFMM); COULOMB ENERGY; COULOMB INTERACTION; DENSITY FUNCTIONAL THEORY (DFT);

FOURIER TRANSFORMS; INTEGRATION; LEAST SQUARES APPROXIMATIONS; PROBABILITY DENSITY FUNCTION;

MOLECULAR DYNAMICS;

EID: 22944484701     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1849168     Document Type: Article

References (28)

1. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
2. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
3. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 6787 (1993).
4. T. R. Adams, R. D. Adamson, and P. M. W. Gill, J. Chem. Phys. 107, 124 (1997).
5. M. Head-Gordon and J. A. Pople, J. Chem. Phys. 89, 5777 (1988).
6. A. D. Becke, J. Chem. Phys. 88, 2547 (1988).
7. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
8. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
9. Y. Shao, C. Saravanan, M. Head-Gordon, and C. A. White, J. Chem. Phys. 118, 6144 (2003).
10. X. Li, J. M. Millam, G. E. Scuseria, M. J. Frisch, and H. B. Schlegel, J. Chem. Phys. 119, 7651 (2003).
11. J. Kong, C. A. White, A. I. Krylov et al., J. Comput. Chem. 21, 1532 (2000).
12. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
13. C. A. White and M. Head-Gordon, J. Chem. Phys. 105, 5061 (1996).
14. C. A. White and M. Head-Gordon, Chem. Phys. Lett. 257, 647 (1996).
15. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 253, 268 (1996).
16. L. Greengard, The Rapid Evaluation of Potential Fields in Particle Systems (MIT, London, 1987).
17. C. A. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996).
18. Y. Shao and M. Head-Gordon, Chem. Phys. Lett. 323, 425 (2000).
19. Y. Shao and M. Head-Gordon, J. Chem. Phys. 114, 6572 (2001).
20. L. Fusti Monar and P. Pulay, J. Chem. Phys. 117, 7827 (2002).
21. L. Fusti Monar and P. Pulay, J. Chem. Phys. 116, 7795 (2002).
22. L. Fusti Monar, J. Chem. Phys. 119, 11080 (2003).
23. L. Fusti Monar and P. Pulay, J. Mol. Struct.: THEOCHEM 666, 25 (2003).
24. E. L. Pollock and J. Glosli, Comput. Phys. Commun. 95, 93 (1996).
25. M. Krack and M. Parinello, Phys. Chem. Chem. Phys. 2, 2105 (2000).
26. F. R. Manby, P. J. Knowles, and A. W. Llold, J. Chem. Phys. 115, 9144 (2001).
27. R. Krishnan, J. S. Binkley, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
28. P. M. W. Gill, B. G. Johnson, and J. A. Pople, Chem. Phys. Lett. 209, 506 (1993).