Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria

Journal of Chemical Physics

Volumn 130, Issue 6, 2009, Pages

  Doser, Bernd ^a   Lambrecht, Daniel S ^a,b   Kussmann, Jörg ^a,c   Ochsenfeld, Christian ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITALS; BASE PAIRS; BASIS FUNCTIONS; COMPUTATIONAL EFFORTS; COMPUTATIONAL EXPENSE; CORRELATION ENERGIES; DNA BASE PAIRS; INTERMOLECULAR INTERACTION ENERGIES; LINEAR ALKANES; LINEAR SCALING; LOCAL STRUCTURES; MOLECULAR SIZES; MOLECULAR SYSTEMS; MULTIPOLE-BASED INTEGRAL ESTIMATES; NUMERICAL ACCURACIES; PLESSET PERTURBATION THEORIES; PRE-SELECTED; SCALING BEHAVIORS; SECOND ORDERS; TEST SETS; THRESHOLDING; UPPER BOUNDS;

ARCTIC ENGINEERING; ATOMIC PHYSICS; ATOMS; CARBON NANOTUBES; DNA; ELECTRONIC STRUCTURE; GENES; HYDROCARBONS; NUCLEIC ACIDS; ORGANIC ACIDS; PARAFFINS; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY;

PERTURBATION TECHNIQUES;

ALKANE; CARBON NANOTUBE; DNA;

ALGORITHM; ARTICLE; CHEMISTRY; ELECTRON; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

ALGORITHMS; ALKANES; DNA; ELECTRONS; NANOTUBES, CARBON; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

EID: 60349107791     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3072903     Document Type: Article

References (67)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, International Series of Monographs on Chemistry, Vol. 16 (Oxford Science, New York, 1989).
2. E. R. Johnson, R. A. Wolkow, and G. A. DiLabio, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2004.07.029 394, 334 (2004).
3. Y. Zhao and D. G. Truhlar, Acc. Chem. Res. 0001-4842 10.1021/ar700111a 41, 157 (2008).
4. S. F. Sousa, P. A. Fernandes, and M. J. Ramos, J. Phys. Chem. A 1089-5639 10.1021/jp0734474 111, 10439 (2007).
5. P. R. Schreiner, Angew. Chem., Int. Ed. 1433-7851 10.1002/anie.200700386 46, 4217 (2007).
6. G. E. Scuseria and V. N. Staroverov, Progress in the Development of Exchange-Correlation Functionals (Elsevier, Amsterdam, 2005), p. 669.
7. P. Pulay, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(83)80703-9 100, 151 (1983).
8. S. Saebø and P. Pulay, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(85)85003-X 113, 13 (1985).
9. P. Pulay and S. Saebø, Theor. Chem. Acc. 69, 357 (1985). 1432-881X
10. S. Saebø and P. Pulay, J. Chem. Phys. 0021-9606 10.1063/1.452293 86, 914 (1987).
11. C. Hampel and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.471289 104, 6286 (1996).
12. M. Schütz, G. Hetzer, and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.479957 111, 5691 (1999).
13. G. Hetzer, M. Schütz, H. Stoll, and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.1321295 113, 9443 (2000).
14. M. Schütz and H. -J. Werner, J. Comput. Phys. 318, 370 (2000). 0021-9991
15. M. Schütz, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b203994j 4, 3941 (2002).
16. P. E. Maslen and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97)01333-X 283, 102 (1998).
17. M. S. Lee, P. E. Maslen, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.480512 112, 3592 (2000).
18. J. Almlöf, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)80078-C 181, 319 (1991).
19. M. Häser and J. Almlöf, J. Chem. Phys. 0021-9606 10.1063/1.462485 96, 489 (1992).
20. M. Häser, Theor. Chim. Acta 0040-5744 10.1007/BF01113535 87, 147 (1993).
21. A. K. Wilson and J. Almlöf, Theor. Chim. Acta 0040-5744 10.1007/BF02329241 95, 49 (1997).
22. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 0021-9606 10.1063/1.478256 110, 3660 (1999).
23. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 0021-9606 10.1063/1.480174 111, 8330 (1999).
24. D. S. Lambrecht, B. Doser, and C. Ochsenfeld, J. Chem. Phys. 0021-9606 10.1063/1.2079987 123, 184102 (2005).
25. B. Doser, D. S. Lambrecht, and C. Ochsenfeld, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b804110e 10, 3335 (2008).
26. M. Kobayashi and H. Nakai, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.12.088 420, 250 (2006).
27. M. Kobayashi and H. Nakai, J. Chem. Phys. 0021-9606 10.1063/1.2956490 129, 044103 (2008).
28. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)87156-W 208, 359 (1993).
29. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00862-8 294, 143 (1998).
30. H. -J. Werner, F. Manby, and P. J. Knowles, J. Chem. Phys. 0021-9606 10.1063/1.1564816 118, 8149 (2003).
31. R. Lochan, Y. Shao, and M. Head-Gordon, J. Chem. Theory Comput. 1549-9618 10.1021/ct600292h 3, 988 (2007).
32. Y. Jung, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 0192-8651 10.1002/jcc.20590 28, 1953 (2007).
33. H. Koch, A. S. de Merás, and T. B. Pedersen, J. Chem. Phys. 0021-9606 10.1063/1.1578621 118, 9481 (2003).
34. T. J. Martinez and E. A. Carter, J. Chem. Phys. 0021-9606 10.1063/1.466350 100, 3631 (1994).
35. D. Walter, K. N. A. B. Szilva, and E. A. Carter, J. Chem. Phys. 0021-9606 10.1063/1.1487816 117, 1982 (2002).
36. R. A. Friesner, R. B. Murphy, M. D. Beachy, M. N. Ringnalda, W. T. Pollard, B. D. Dunietz, and Y. Cao, J. Phys. Chem. A 1089-5639 10.1021/jp9825157 103, 1913 (1999).
37. N. J. Russ and T. D. Crawford, J. Chem. Phys. 0021-9606 10.1063/1.1759322 121, 691 (2004).
38. R. A. Mata and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.2364487 125, 184110 (2006).
39. J. E. Subotnik and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.2000252 123, 064108 (2005).
40. J. E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.2336426 125, 074116 (2006).
41. J. E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.2821124 128, 034103 (2008).
42. D. S. Lambrecht and C. Ochsenfeld, J. Chem. Phys. 0021-9606 10.1063/1.2079967 123, 184101 (2005).
43. P. Jurečka, J. Šponer, J. Čern, and P. Hobza, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b600027d 8, 1985 (2006).
44. P. R. Surján, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005. 03.024 406, 318 (2005).
45. S. Schweizer, B. Doser, and C. Ochsenfeld, J. Chem. Phys. 0021-9606 10.1063/1.2906127 128, 154101 (2008).
46. Y. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 0021-9606 10.1063/1.1809602 121, 9793 (2004).
47. S. Grimme, J. Chem. Phys. 0021-9606 10.1063/1.1569242 118, 9095 (2003).
48. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97)00402-8 270, 399 (1997).
49. P. E. Maslen, C. Ochsenfeld, C. A. White, M. S. Lee, and M. Head-Gordon, J. Phys. Chem. A 1089-5639 10.1021/jp972919j 102, 2215 (1998).
50. C. Ochsenfeld, J. Kussmann, and D. S. Lambrecht, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, T. L. Cundari, (Wiley-VCH, New York, 2007), Vol. 23, pp. 1-82.
51. G. Karlström, J. Comput. Chem. 0192-8651 10.1002/jcc.540020114 2, 83 (1981).
52. M. Häser and R. Ahlrichs, J. Comput. Chem. 0192-8651 10.1002/jcc.540100111 10, 104 (1989).
53. L. Greengard, Science 0036-8075 10.1126/science.265.5174.909 265, 909 (1994).
54. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)01128-1 230, 8 (1994).
55. M. Beer and C. Ochsenfeld, J. Chem. Phys. 0021-9606 10.1063/1.2940731 128, 221102 (2008).
56. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in C: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, New York, 2002).
57. L. A. Curtiss, K. Raghavachari, P. Redfern, and J. A. Pople, Theor. Chem. Acc. 106, 1063 (1997). 1432-881X
58. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 0021-9606 10.1063/1.1677527 56, 2257 (1972).
59. T. H. Dunning, J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
60. D. Kats, D. Usvyat, and M. Schütz, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b802993h 10, 3430 (2008).
61. A. Takatsuka, S. Ten-no, and W. Hackbusch, J. Chem. Phys. 0021-9606 10.1063/1.2958921 129, 044112 (2008).
62. F. Jensen, Introduction to Computational Chemistry (Wiley Interscience, Chichester, 2007).
63. Development version of the program package Q-CHEM (www.q-chem.com).
64. S. B. Boys and F. Bernardi, Mol. Phys. 0026-8976 10.1080/ 00268977000101561 19, 553 (1970).
65. J. W. Wilder, L. C. Venema, A. G. Rinzler, R. E. Smalley, and C. Dekker, Nature 391, 59 (1998).
66. J. T. Frey and D. J. Doren, TUBEGEN 3.3 (http://turin.nss.udel.edu/ research/tubegenonline.html), 2005.
67. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. 1432-881X 10.1007/s002140050244 97, 119 (1997).