Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π - π

Journal of Chemical Physics

Volumn 132, Issue 18, 2010, Pages

  Hohenstein, Edward G ^a   Sherrill, C David ^a,b  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b Georgia Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CENTER APPROXIMATION; CHOLESKY; CHOLESKY DECOMPOSITION; COMPUTATIONAL COSTS; DENSITY FITTING; ENERGY DECOMPOSITION ANALYSIS; PENTACENES; QUANTUM MECHANICAL METHOD; SYMMETRY ADAPTED PERTURBATION THEORY; T-SHAPED GEOMETRY; TYPICAL TARGETS;

DYNAMICS; GROUND STATE; OLIGOMERS; QUANTUM THEORY;

PERTURBATION TECHNIQUES;

EID: 77952714183     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3426316     Document Type: Article

References (75)

1. W. Saenger, Principles of Nucleic Acid Structure (Springer-Verlag, New York, 1984).
2. H. -S. Shieh, H. M. Berman, M. Dabrow, and S. Neidle, Nucleic Acids Res. NARHAD 0305-1048 8, 85 (1980). 10.1093/nar/8.1.85
3. J. Šponer, J. Leszczynski, and P. Hobza, J. Phys. Chem. JPCHAX 0022-3654 100, 5590 (1996). 10.1021/jp953306e
4. M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras, J. Chem. Phys. JCPSA6 0021-9606 114, 5149 (2001). 10.1063/1.1329889 (Pubitemid 32380666)
5. P. Jurečka and P. Hobza, J. Am. Chem. Soc. JACSAT 0002-7863 125, 15608 (2003). 10.1021/ja036611j (Pubitemid 37532204)
6. P. Jurečka, J. Šponer, J. Čern, and P. Hobza, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 1985 (2006). 10.1039/b600027d
7. E. A. Meyer, R. K. Castellano, and F. Diederich, Angew. Chem., Int. Ed. ACIEF5 1433-7851 42, 1210 (2003). 10.1002/anie.200390319 (Pubitemid 36410287)
8. S. K. Burley and G. A. Petsko, Science SCIEAS 0036-8075 229, 23 (1985). 10.1126/science.3892686
9. J. Braun, H. J. Neusser, and P. Hobza, J. Phys. Chem. A JPCAFH 1089-5639 107, 3918 (2003). 10.1021/jp027217v
10. A. L. Ringer, M. S. Figgs, M. O. Sinnokrot, and C. D. Sherrill, J. Phys. Chem. A JPCAFH 1089-5639 110, 10822 (2006). 10.1021/jp062740l (Pubitemid 44547227)
11. A. L. Ringer, A. Senenko, and C. D. Sherrill, Protein Sci. PRCIEI 0961-8368 16, 2216 (2007). 10.1110/ps.073002307 (Pubitemid 47481656)
12. D. L. Mobley, A. P. Graves, J. D. Chodera, A. C. McReynolds, B. K. Shoichet, and K. A. Dill, J. Mol. Biol. JMOBAK 0022-2836 371, 1118 (2007). 10.1016/j.jmb.2007.06.002 (Pubitemid 47101818)
13. J. C. Collings, K. P. Roscoe, E. G. Robins, A. S. Batsanov, L. M. Stimson, J. A. K. Howard, S. J. Clark, and T. B. Marder, New J. Chem. NJCHE5 1144-0546 26, 1740 (2002). 10.1039/b207102a (Pubitemid 35417363)
14. A. L. Ringer and C. D. Sherrill, Chem.-Eur. J. CEUJED 0947-6539 14, 2542 (2008). 10.1002/chem.200701622
15. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Rev. Lett. PRLTAO 0031-9007 101, 115503 (2008). 10.1103/PhysRevLett.101.115503
16. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 5512 (2009). 10.1039/b902015b
17. D. eha, M. Kabeláč, F. Ryjáček, J. Šponer, J. E. Šponer, M. Elstner, S. Suhai, and P. Hobza, J. Am. Chem. Soc. JACSAT 0002-7863 124, 3366 (2002). 10.1021/ja011490d (Pubitemid 34270378)
18. K. M. Langner, P. Kedzierski, W. A. Sokalski, and J. Leszczynski, J. Phys. Chem. B JPCBFK 1089-5647 110, 9720 (2006). 10.1021/jp056836b (Pubitemid 43952996)
19. S. Li, V. R. Cooper, T. Thonhauser, B. I. Lundqvist, and D. C. Langreth, J. Phys. Chem. B JPCBFK 1089-5647 113, 11166 (2009). 10.1021/jp905765c
20. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
21. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A JPCAFH 1089-5639 110, 10656 (2006). 10.1021/jp0610416 (Pubitemid 44547206)
22. E. C. Lee, D. Kim, P. Jurečka, P. Tarakeshwar, P. Hobza, and K. S. Kim, J. Phys. Chem. A JPCAFH 1089-5639 111, 3446 (2007). 10.1021/jp068635t (Pubitemid 46830399)
23. C. D. Sherrill, T. Takatani, and E. G. Hohenstein, J. Phys. Chem. A JPCAFH 1089-5639 113, 10146 (2009). 10.1021/jp9034375
24. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. JCPSA6 0021-9606 111, 8330 (1999). 10.1063/1.480174
25. M. Schütz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 4, 3941 (2002). 10.1039/b203994j
26. N. Flocke and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 121, 10935 (2004). 10.1063/1.1811606 (Pubitemid 40020631)
27. J. E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 125, 074116 (2006). 10.1063/1.2336426 (Pubitemid 44267417)
28. K. Morokuma, J. Chem. Phys. JCPSA6 0021-9606 55, 1236 (1971). 10.1063/1.1676210
29. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. IJQCB2 0020-7608 10, 325 (1976). 10.1002/qua.560100211
30. P. S. Bagus, K. Hermann, and C. W. Bauschlicher, J. Chem. Phys. JCPSA6 0021-9606 80, 4378 (1984). 10.1063/1.447215
31. W. Stevens and W. Fink, Chem. Phys. Lett. CHPLBC 0009-2614 139, 15 (1987). 10.1016/0009-2614(87)80143-4
32. W. Chen and M. S. Gordon, J. Phys. Chem. JPCHAX 0022-3654 100, 14316 (1996). 10.1021/jp960694r
33. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. CHREAY 0009-2665 94, 1887 (1994). 10.1021/cr00031a008
34. H. L. Williams and C. F. Chabalowski, J. Phys. Chem. A JPCAFH 1089-5639 105, 646 (2001). 10.1021/jp003883p (Pubitemid 32159674)
35. A. J. Misquitta and K. Szalewicz, Chem. Phys. Lett. CHPLBC 0009-2614 357, 301 (2002). 10.1016/S0009-2614(02)00533-X
36. A. J. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. PRLTAO 0031-9007 91, 033201 (2003). 10.1103/PhysRevLett.91.033201
37. A. Heβelmann and G. Jansen, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 5, 5010 (2003). 10.1039/b310529f
38. A. J. Misquitta, R. Podeszwa, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. JCPSA6 0021-9606 123, 214103 (2005). 10.1063/1.2135288 (Pubitemid 41779767)
39. J. L. Whitten, J. Chem. Phys. JCPSA6 0021-9606 58, 4496 (1973). 10.1063/1.1679012
40. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, Int. J. Quantum Chem., Quantum Chem. Symp. IJQSDI 0161-3642 11, 81 (1977). 10.1002/qua.560110108
41. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. JCPSA6 0021-9606 71, 3396 (1979). 10.1063/1.438728
42. O. Vahtras, J. Almlöf, and W. M. Feyereisen, Chem. Phys. Lett. CHPLBC 0009-2614 213, 514 (1993). 10.1016/0009-2614(93)89151-7
43. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. CHPLBC 0009-2614 208, 359 (1993). 10.1016/0009-2614(93)87156-W
44. A. P. Rendell and T. J. Lee, J. Chem. Phys. JCPSA6 0021-9606 101, 400 (1994). 10.1063/1.468148
45. F. Weigend, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 4, 4285 (2002). 10.1039/b204199p
46. H. -J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 118, 8149 (2003). 10.1063/1.1564816
47. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. IJQCB2 0020-7608 12, 683 (1977). 10.1002/qua.560120408
48. I. Roeggen and E. Wisloff-Nilssen, Chem. Phys. Lett. CHPLBC 0009-2614 132, 154 (1986). 10.1016/0009-2614(86)80099-9
49. H. Koch, A. S. de Meras, and T. B. Pedersen, J. Chem. Phys. JCPSA6 0021-9606 118, 9481 (2003). 10.1063/1.1578621
50. F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys. JCPSA6 0021-9606 126, 194106 (2007). 10.1063/1.2736701 (Pubitemid 46795426)
51. T. J. Martinez and E. A. Carter, in Modern Electronic Structure Theory, Advanced Series in Physical Chemistry Vol. 2, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), pp. 1132-1165.
52. 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 JPCAFH 1089-5639 103, 1913 (1999). 10.1021/jp9825157
53. F. Weigend, M. Kattannek, and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 130, 164106 (2009). 10.1063/1.3116103
54. R. Bukowski, R. Podeszwa, and K. Szalewicz, Chem. Phys. Lett. CHPLBC 0009-2614 414, 111 (2005). 10.1016/j.cplett.2005.08.048 (Pubitemid 41764926)
55. A. Heβelmann, G. Jansen, and M. Schütz, J. Chem. Phys. JCPSA6 0021-9606 122, 014103 (2005). 10.1063/1.1824898 (Pubitemid 41047746)
56. R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Chem. Theory Comput. JCTCCE 1549-9618 2, 400 (2006). 10.1021/ct050304h
57. T. Korona, A. Hesselmann, and H. Dodziuk, J. Chem. Theory Comput. JCTCCE 1549-9618 5, 1585 (2009). 10.1021/ct900108f
58. R. Bukowski, W. Cencek, P. Jankowski, M. Jeziorska, B. Jeziorski, V. F. Lotrich, S. A. Kucharski, A. J. Misquitta, R. Moszyński, K. Patkowski, R. Podeszwa, S. Rybak, K. Szalewicz, H. L. Williams, R. J. Wheatley, P. E. S. Wormer, and P. S. uchowski, SAPT2008: An ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies, University of Delaware and University of Warsaw (http://www.physics. udel.edu/~szalewic/SAPT/SAPT.html).
59. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2009.1, R. D. Amos, A. Bernhardsson, A. Berning
60. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comput. Chem. JCCHDD 0192-8651 28, 1610 (2007). 10.1002/jcc.20573 (Pubitemid 46853799)
61. R. Podeszwa and K. Szalewicz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 2735 (2008). 10.1039/b719725j
62. S. Grimme, Angew. Chem., Int. Ed. ACIEF5 1433-7851 47, 3430 (2008). 10.1002/anie.200705157
63. R. Podeszwa, J. Chem. Phys. JCPSA6 0021-9606 132, 044704 (2010). 10.1063/1.3300064
64. B. Jeziorski, R. Moszynski, A. Ratkiewicz, S. Rybak, K. Szalewicz, and H. L. Williams, in Methods and Techniques in Computational Chemistry: METECC94, edited by, E. Clementi, (STEF, Cagliari, 1993), Vol. B, p. 79.
65. F. Aquilante, R. Lindh, and T. B. Pedersen, J. Chem. Phys. JCPSA6 0021-9606 127, 114107 (2007). 10.1063/1.2777146 (Pubitemid 47461994)
66. F. Aquilante, R. Lindh, and T. B. Pedersen, J. Chem. Phys. JCPSA6 0021-9606 129, 034106 (2008). 10.1063/1.2955755
67. T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
68. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 96, 6796 (1992). 10.1063/1.462569
69. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 116, 3175 (2002). 10.1063/1.1445115 (Pubitemid 34221281)
70. J. Gauss and J. F. Stanton, J. Phys. Chem. A JPCAFH 1089-5639 104, 2865 (2000). 10.1021/jp994408y
71. J. Boström, F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Theory Comput. JCTCCE 1549-9618 5, 1545 (2009). 10.1021/ct9000284
72. J. Boström, M. G. Delcey, F. Aquilante, L. Serrano-Andŕs, T. B. Pedersen, and R. Lindh, J. Chem. Theory Comput. JCTCCE 1549-9618 6, 747 (2010). 10.1021/ct900612k
73. s) where represents a HF orbital energy. As the separation between monomers increases, obviously, the (ar∫bs) integrals will decrease in magnitude.
74. S. Grimme, J. Antony, T. Schwabe, and C. Mück-Lichtenfeld, Org. Biomol. Chem. OBCRAK 1477-0520 5, 741 (2007). 10.1039/b615319b
75. S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 27, 1787 (2006). 10.1002/jcc.20495 (Pubitemid 44672561)