Efficient calculation of short-range Coulomb energies

Journal of Computational Chemistry

Volumn 20, Issue 9, 1999, Pages 921-927

  Adamson, Ross D ^a   Dombroski, Jeremy P ^b   Gill, Peter M W ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b THE NEW ZEALAND INSTITUTE FOR PLANT AND FOOD RESEARCH LIMITED   (New Zealand)

Author keywords

Boxing schemes; CASE; Integrals; KWIK; Linear scaling

Indexed keywords

EID: 0000832926     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19990715)20:9<921::AID-JCC3>3.0.CO;2-K     Document Type: Article

References (28)

1. Greengard, L.; Rokhlin, V. J Comput Phys 1987, 73, 325.
2. White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett 1994, 230, 8.
3. Kutteh, R.; Apra, E.; Nichols, J. Chem Phys Lett 1995, 238, 173.
4. Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Science 1996, 271, 51.
5. Dombroski, J. P.; Taylor, S. W.; Gill, P. M. W. J Phys Chem 1996, 100, 6272.
6. Perez-Jorda, J. M.; Yang, W. J Chem Phys 1997, 107, 1218.
7. Gill, P. M. W. Adv Quantum Chem 1994, 25, 141.
8. Adams, T. R.; Adamson, R. D.; Gill, P. M. W. J Chem Phys 1997, 107, 124.
9. Ewald, P. P. Ann Phys 1921, 64, 253.
10. Stoll, H.; Savin, A. In Density Functional Methods in Chemistry; Labanowsli, J. K.; Andzelm, J., Eds.; Springer: New York, 1991; p 213.
11. Savin, A.; Flad, H.-J. Int J Quantum Chem 1995, 56, 327.
12. Adamson, R. D.; Dombroski, J. P.; Gill, P. M. W. Chem Phys Lett 1996, 254, 329.
13. Gill, P. M. W.; Adamson, R. D.; Pople, J. A. Mol Phys 1996, 88, 1005.
14. Gill, P. M. W.; Adamson, R. D. Chem Phys Lett 1996, 261, 105.
15. Adamson, R. D.; Gill, P. M. W. J Mol Struct (Theochem) 1997, 398, 45.
16. Gill, P. M. W. Chem Phys Lett 1997, 270, 193.
17. Lee, A. M.; Taylor, S. W.; Dombroski, J. P.; Gill, P. M. W. Phys Rev A 1997, 55, 3233.
18. Lee, A. M.; Adamson, R. D.; Gill, P. M. W. Unpublished manuscript.
19. Nair, N.; Lee, A. M.; Gill, P. M. W. Unpublished manuscript.
20. White, C. A.; Kong, J.; Maurice, D. R.; Adams, T. R.; Baker, J.; Challacombe, M.; Schwegler, E.; Dombroski, J. P.; Ochsenfeld, C.; Oumi, M.; Furlani, T. R.; Florian, J.; Adamson, R. D.; Nair, N.; Lee, A. M.; Ishikawa, N.; Graham, R. L.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Q-Chem, Version 1.2; Q-Chem, Inc.: Pittsburgh, PA, 1998.
21. Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Int J Quantum Chem 1991, 40, 745.
22. Lambert, C. G.; Darden, T. A.; Board, J. A., Jr. J Comput Phys 1996, 126, 274.
23. Rapaport, D. C. Comput Phys Rep 1998, 9, 1.
24. Burant, J. C.; Scuseria, G. E.; Frisch, M. J. J Chem Phys 1996, 105, 8969.
25. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in FORTRAN: The Art of Scientific Computing, 2nd ed.; Cambridge University Press: Cambridge, UK, 1992.
26. White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett 1996, 253, 268.
27. Johnson, B. G. Private communication.
28. Schwegler, E.; Challacombe, M. J Chem Phys 1996, 105, 2726.