Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals

Journal of Chemical Physics

Volumn 123, Issue 18, 2005, Pages

  Lambrecht, Daniel S ^a   Ochsenfeld, Christian ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DISTRIBUTIONS; HARTREE-FOCK THEORY; MULTIPOLE-BASED INTEGRAL ESTIMATES (MBIE);

CORRELATION METHODS; INTEGRAL EQUATIONS; PROBABILITY DENSITY FUNCTION;

CHARGED PARTICLES;

EID: 27644567205     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2079967     Document Type: Article

References (36)

1. J. Almlöf, K. Faegri, Jr., and K. Korsell, J. Comput. Chem. 3, 385 (1982).
2. D. Cremer and J. Gauss, J. Comput. Chem. 7, 274 (1986).
3. M. Häser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989).
4. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
5. M. Challacombe, E. Schwegler, and J. Almlöf, J. Chem. Phys. 104, 4685 (1996).
6. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
7. B. G. Johnson, C. A. White, Q. Zhang, B. Chen, R. L. Graham, P. M. W. Gill, and M. Head-Gordon, in Recent Developments in Density Functional Theory, edited by, J. M. Seminario, (Elsevier Science, Amsterdam, 1996), Vol. 4, p. 441.
8. J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105, 8969 (1996).
9. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997).
10. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
11. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
12. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999).
13. C. Ochsenfeld, Chem. Phys. Lett. 327, 216 (2000).
14. Y. H. Shao, C. A. White, and M. Head-Gordon, J. Chem. Phys. 114, 6572 (2001).
15. C. Ochsenfeld, J. Kussmann, and F. Koziol, Angew. Chem. 0044-8249 116, 4585 (2004); C. Ochsenfeld, J. Kussmann, and F. Koziol, Angew. Chem., Int. Ed. 43, 4485 (2004).
16. C. Ochsenfeld, J. Kussmann, and F. Koziol, Angew. Chem. 0044-8249 116, 4585 (2004); C. Ochsenfeld, J. Kussmann, and F. Koziol, Angew. Chem., Int. Ed. 43, 4485 (2004).
17. H. Larsen, T. Helgaker, J. Olsen, and P. Jorgensen, J. Chem. Phys. 115, 10344 (2001).
18. D. S. Lambrecht, B. Doser, and C. Ochsenfeld, J. Chem. Phys. 123, 184102 (2005), following paper.
19. V. Dyczmons, Theor. Chim. Acta 28, 307 (1973).
20. J. von Neumann, Mathematical Foundations of Quantum Mechanics, 1st ed. (Princeton University Press, Princeton, 1955).
21. J. Almlöf, USIP Report 72-09 (1972). Republished in Theor. Chim. Acta, 97, 10 (1997), J. Almlöf memorial issue.
22. J. Almlöf, Methods of Modern Hartree-Fock Theory, in Lecture Notes in Chemistry, edited by, B. Roos, (Springer, Berlin, 1994).
23. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory, 1st ed. (Wiley, Chichester, 2000).
24. H. Eyring, J. Walter, and G. E. Kimball, Quantum Chemistry, 1st ed. (Wiley, New York, 1944).
25. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids, 1st ed. (Wiley, New York, 1944).
26. A. D. Buckingham, in Basic Theory of Intermolecular Forces: Applications to Small Molecules; In Intermolecular Interactions: From Diatomics to Biopolymers, edited by, B. Pullmann, (Wiley, New York, 1987), pp. 2-62.
27. C. A. White and M. Head-Gordon, J. Chem. Phys. 105, 5061 (1996).
28. G. B. Arfken and H. J. Weber, Mathematical Methods for Physicists, 5th ed. (Academic, San Diego, 2001).
29. J. Cipriani and B. Silvi, Mol. Phys. 45, 259 (1982).
30. P. M. W. Gill, B. G. Johnson, and J. A. Pople, Chem. Phys. Lett. 217, 65 (1994).
31. J. Almlöf, Chem. Phys. Lett. 181, 319 (1991).
32. M. Häser and J. Almlöf, J. Chem. Phys. 96, 489 (1992).
33. M. Häser, Theor. Chim. Acta 87, 147 (1993).
34. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).
35. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 111, 8330 (1999).
36. J. Kong, C. A. White, A. I. Krylov, J. Comput. Chem. 21, 1532 (2000).