Linear scaling second-order Moller-Plesset theory in the atomic orbital basis for large molecular systems

Journal of Chemical Physics

Volumn 110, Issue 8, 1999, Pages 3660-3671

  Ayala, Philippe Y ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000277432     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478256     Document Type: Article

References (45)

1. M. Häser, J. Almlöf, and G. E. Scuseria, Chem. Phys. Lett. 181, 497 (1991).
2. M. Schutz and R. Lindh, Theor. Chim. Acta 95, 13 (1997).
3. M. Bühl, S. Patchkovskii, and W. Thiel, Chem. Phys. Lett. 275, 14 (1998).
4. A. D. Boese and G. E. Scuseria, Chem. Phys. Lett. (in press).
5. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
6. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 253, 268 (1996).
7. J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997).
8. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
9. J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105, 8969 (1996).
10. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).
11. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
12. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
13. S. Goedecker, Rev. Mod. Phys. (in print).
14. P. R. Taylor, Int. J. Quantum Chem. 31, 521 (1987).
15. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988).
16. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993).
17. J. W. Boughton and P. Pulay, J. Comput. Chem. 14, 736 (1993).
18. G. Rauhut, P. Pulay, and H. J. Werner, J. Comput. Chem. 19, 1241 (1998).
19. G. Hetzer, P. Pulay, and H. J. Werner, Chem. Phys. Lett. 290, 143 (1998).
20. M. Schutz, G. Rauhut, and H. J. Werner, J. Phys. Chem. 102, 5997 (1998).
21. R. B. Murphy, M. D. Beachy, R. A. Friesner, and M. N. Ringnalda, J. Phys. Chem. 103, 1481 (1995).
22. R. B. Murphy, W. T. Pollard, and R. A. Friesner, J. Chem. Phys. 106, 5073 (1997).
23. F. Weigand, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998).
24. D. E. Bernholdt and R. J. Harrison, J. Chem. Phys. 109, 1593 (1998).
25. F. Weigand and M. Häser, Theor. Chem. Acc. 97, 331 (1997).
26. M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Chem. Phys. 100, 2993 (1996).
27. D. Feller, E. D. Glendening, D. E. Woon, and M. W. Feyereisen, J. Chem. Phys. 103, 3526 (1995).
28. J. Almlöf, Chem. Phys. Lett. 181, 319 (1991).
29. M. Häser and J. Almlöf, J. Chem. Phys. 96, 489 (1992).
30. M. Häser, Theor. Chim. Acta 87, 147 (1993).
31. A. K. Wilson and J. Almlöf, Theor. Chim. Acta 95, 49 (1997).
32. C. W. Murray, N. C. Handy, and G. J. Laming, Mol. Phys. 78, 997 (1993).
33. GAUSSIAN 99, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1998).
34. J. Almlöf, K. Faegri, and K. Korsell, J. Comput. Chem. 3, 385 (1982).
35. M. Häser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989).
36. D. L. Strout and G. E. Scuseria, J. Chem. Phys. 102, 8448 (1995).
37. W. Kohn, Int. J. Quantum Chem. 56, 229 (1995).
38. All timings are for a single MIPS R10K/195 MHz processor of a SGI Origin 2000 computer. In all calculations, molecular point group symmetry was ignored and all electrons are correlated.
39. 0=32 Bohrs.
40. J. P. Stewart, P. Császár, and P. Pulay, J. Comput. Chem. 3, 227 (1982).
41. K. R. Bates, A. D. Daniels, and G. E. Scuseria, J. Chem. Phys. 109, 3008 (1998).
42. R. Baer and M. Head-Gordon, J. Chem. Phys. 107, 10003 (1997).
43. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and W. P. Flannery, Numerical Recipes in Fortran, 2nd ed. (Cambridge University Press, Cambridge, 1992).
44. J. Rubio, A. Povill, J. P. Malrieu, and P. Reinhardt, J. Chem. Phys. 107, 10044 (1997).
45. B. N. Bartlett, The Symmetric Eigenvalue Problem (Prentice-Hall, Englewood Cliffs, New Jersey, 1980).