On the resolution of identity Coulomb energy approximation in density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 501-502, Issue , 2000, Pages 229-239

  Skylaris, C K ^a   Gagliardi, L ^a   Handy, N C ^a   Ioannou, A G ^a   Spencer, S ^a   Willetts, A ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Auxiliary; Coulomb; DFT; RI J

Indexed keywords

ARTICLE; CALCULATION; COULOMETRY; DENSITY; ENERGY; QUANTUM THEORY;

EID: 0034724831     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00434-0     Document Type: Article

References (47)

1. Gáspár R. Int. J. Quantum Chem. 29:1986;1043.
2. Almlöf J., Korsel K., Faegri K. Jr. J. Comput. Chem. 3:1982;385.
3. Häser M., Ahlrichs R. J. Comput. Chem. 10:1988;104.
4. Horn H., Weiss H., Häser M., Ehring M., Ahlrichs R. J. Comput. Chem. 12:1991;1058.
5. Stratmann R.E., Scuseria G.E., Frisch M.J. Chem. Phys. Lett. 257:1996;213.
6. White C.A., Johnson B.G., Gill P.M.W., Head-Gordon M. Chem. Phys. Lett. 230:1994;8.
7. Strain M.C., Scuseria G.E., Frisch M.J. Science. 271:1996;51.
8. A. Willetts, L. Gagliardi, A.G. Ioannou, A.M. Simper, C.-K. Skylaris, S. Spencer, N.C. Handy, Int. Rev. Phys. Chem. (2000) in press.
9. Gagliardi L., Willetts A., Skylaris C.-K., Handy N.C., Spencer S., Ioannou A.G., Simper A.M. J. Am. Chem. Soc. 120:1998;11727.
10. Baerends E.J., Ellis D.E., Ros P. Chem. Phys. 2:1973;41.
11. Dunlap B.I., Connolly J.W.D., Sabin J.R. J. Chem. Phys. 71:1979;3396.
12. McMurchie L.E., Davidson E.R. J. Comput. Phys. 26:1978;218.
13. Beebe N.H.F., Linderberg J. Int. J. Quantum Chem. 12:1977;683.
14. O'Neal D.W., Simons J. Int. J. Quantum Chem. 36:1989;673.
15. Hall G.G., Smith C.M. Int. J. Quantum Chem. XXV:1984;881.
16. Smith C.M., Hall G.G. Theor. Chim. Acta. 69:1986;63.
17. Eichkorn K., Treutler O., Öhm H., Häser M., Ahlrichs R. Chem. Phys. Lett. 240:1995;283.
18. Eichkorn K., Weingend F., Treutler O., Ahlrichs R. Theor. Chem. Acc. 240:1995;283.
19. Schmidt M.W., Ruedenberg K. J. Chem. Phys. 71:1979;3951.
20. Gagliardi L., Handy N.C., Ioannou A.G., Skylaris C.-K., Spencer S., Willetts A., Simper A.M. Chem. Phys. Lett. 283:1998;187.
21. Spencer S., Gagliardi L., Handy N.C., Ioannou A.G., Skylaris C.-K., Willets A., Simper A.M. J. Chem. Phys. A. 103:1999;1831.
22. Godbout N., Salahub D.R., Andzelm J., Wimmer E. Can. J. Chem. 70:1992;560.
23. Vahtras O., Almlöf J., Feyereisen M.W. Chem. Phys. Lett. 213:1993;514.
24. Van Alsenoy C. J. Comput. Chem. 9:1988;1398.
25. Komornicki A., Fitzgerald G. J. Chem. Phys. 98:1993;1398.
26. Press W.H., Teukolsky S.A., Vetterling W.T., Flannery B.P. Numerical Recipes in C. 2 :1994;Cambridge University Press, Cambridge, UK.
27. Schäfer A., Horn H., Ahlriches R. J. Chem. Phys. 97:1992;2571.
28. Schäfer A., Huber C., Ahlrichs R. J. Chem. Phys. 100:1994;5839.
29. Hehre W.J., Stewart R.F., Pople J.A. J. Chem. Phys. 51:1969;2657.
30. Hehre W.J., Ditchfield R., Stewart R.F., Pople J.A. J. Chem. Phys. 1970;2769.
31. Dunning T.H. J. Chem. Phys. 53:1970;2823.
32. Dunning T.H., Hay P.J. Methods of Electronic Structure Theory. 3:1977;1-27 Plenum Press, New York. chap. 1.
33. Dunning T.H. J. Chem. Phys. 90:1989;1007.
34. Woon D.E., Dunning T.H. J. Chem. Phys. 98:1993;1358.
35. Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules. 1989;Oxford University Press, Oxford.
36. Becke A.D. Phys. Rev. A. 38:1988;3098.
37. Lee C., Yang W., Parr R.G. Phys. Rev. B. 1988;32.
38. Gáspár R. Acta. Phys. Hung. 35:1974;213.
39. Gáspár R., Nagy A. J. Phys. B. 20:1987;3631.
40. Lebedev V.I. Zh. Vychlisl. Mat. Mat. Fiz. 15:1975;48.
41. Lebedev V.I. Zh. Vychlisl. Mat. Mat. Fiz. 16:1976;293.
42. Lebedev V.I. Sibirsk. Mat. Zh. 18:1977;132.
43. Mura M.E., Knowles P.J. J. Chem. Phys. 104:1996;9848.
44. Skylaris C.-K., Gagliardi L., Handy N.C., Ioannou A., Spencer S., Willetts A., Simper A.M. Chem. Phys. Lett. 296:1998;445.
45. Dolg M., Wedig U., Stoll H., Preuss H. J. Chem. Phys. 86:1987;866.
46. Küchle W., Dolg M., Stoll H., Preuss H. J. Chem. Phys. 100:1994;7535.
47. Jones P.G., Thöne C. Chem. Ber. 124:1991;2725.