An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

Journal of Chemical Physics

Volumn 139, Issue 3, 2013, Pages

  Lao, Ka Un ^a   Herbert, John M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DIMERS; DISPERSIONS; HYDROGEN BONDS; IONIC CONDUCTION; MOLECULAR PHYSICS; MONOMERS; PERTURBATION TECHNIQUES; POLARIZATION; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

ASYMPTOTIC CORRECTION; ENERGY DECOMPOSITION ANALYSIS; HYDROGEN-BONDED COMPLEXES; INTERMOLECULAR INTERACTIONS; POTENTIAL ENERGY CURVES; QUANTUM CHEMISTRY METHODS; SELF-CONSISTENT FIELD CALCULATIONS; SYMMETRY ADAPTED PERTURBATION THEORY;

BINDING ENERGY;

EID: 84903362390     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4813523     Document Type: Article

References (100)

1. E., Aprà, A. P., Rendell, R. J., Harrison, V., Tipparaju, W. A., de Jong, and S. S., Xantheas, " Liquid water: Obtaining the right answer for the right reasons, " in, Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, SC '09 (ACM, New York, 2009), pp. 66:1-7.
2. D., Cremer, WIREs Comput. Mol. Sci., 1, 509 (2011). 10.1002/wcms.58
3. S., Grimme, L., Goerigk, and R. F., Fink, WIREs Comput. Mol. Sci., 2, 886 (2012). 10.1002/wcms.1110
4. K. E., Riley, J. A., Platts, J., Řezác, P., Hobza, and J. G., Hill, J. Phys. Chem. A, 116, 4159 (2012). 10.1021/jp211997b
5. R. A., DiStasio, Jr., and M., Head-Gordon, Mol. Phys., 105, 1073 (2007). 10.1080/00268970701283781
6. K. E., Riley, J., Řezác, and P., Hobza, Phys. Chem. Chem. Phys., 13, 21121 (2011). 10.1039/c1cp22525a
7. P., Hobza, Acc. Chem. Res., 45, 663 (2012). 10.1021/ar200255p
8. S., Grimme, WIREs Comput. Mol. Sci., 1, 211 (2011). 10.1002/wcms.30
9. J., Klimeš and A., Michaelides, J. Chem. Phys., 137, 120901 (2012). 10.1063/1.4754130
10. Y., Zhao and D. G., Truhlar, Theor. Chem. Acc., 120, 215 (2008). 10.1007/s00214-007-0310-x
11. J.-D., Chai and M., Head-Gordon, Phys. Chem. Chem. Phys., 10, 6615 (2008). 10.1039/b810189b
12. S., Grimme, J. Comput. Chem., 27, 1787 (2006). 10.1002/jcc.20495
13. L., Goerigk, H., Kruse, and S., Grimme, ChemPhysChem, 12, 3421 (2011). 10.1002/cphc.201100826
14. S., Grimme, J., Antony, S., Ehrlich, and H., Krieg, J. Chem. Phys., 132, 154104 (2010). 10.1063/1.3382344
15. L. A., Burns, A. V., Mayagoitia, B. G., Sumpter, and C. D., Sherrill, J. Chem. Phys., 134, 084107 (2011). 10.1063/1.3545971
16. Y.-S., Lin, G.-D., Li, S.-P., Mao, and J.-D., Chai, J. Chem. Theory Comput., 9, 263 (2013). 10.1021/ct300715s
17. K., Lee, É. D., Murray, L., Kong, B. I., Lundqvist, and D. C., Langreth, Phys. Rev. B, 82, 081101 (2010). 10.1103/PhysRevB.82.081101
18. O. A., Vydrov and T., Van Voorhis, Phys. Rev. Lett., 103, 063004 (2009). 10.1103/PhysRevLett.103.063004
19. O. A., Vydrov and T., Van Voorhis, J. Chem. Phys., 133, 244103 (2010). 10.1063/1.3521275
20. O. A., Vydrov and T., Van Voorhis, J. Chem. Theory Comput., 8, 1929 (2012). 10.1021/ct300081y
21. M. S., Gordon, L. V., Slipchenko, H., Li, and J. H., Jensen, Annu. Rep. Comput. Chem., 3, 177 (2007). 10.1016/S1574-1400(07)03010-1
22. M. S., Gordon, D. G., Fedorov, S. R., Pruitt, and L. V., Slipchenko, Chem. Rev., 112, 632 (2012). 10.1021/cr200093j
23. D. G., Fedorov, T., Nagata, and K., Kitaura, Phys. Chem. Chem. Phys., 14, 7562 (2012). 10.1039/c2cp23784a
24. S., Wen, K., Nanda, Y., Huang, and G. J. O., Beran, Phys. Chem. Chem. Phys., 14, 7578 (2012). 10.1039/C2CP23949C
25. R. M., Richard and J. M., Herbert, J. Chem. Phys., 137, 064113 (2012). 10.1063/1.4742816
26. L. D., Jacobson, R. M., Richard, K. U., Lao, and J. M., Herbert, " Efficient monomer-based quantum chemistry methods for molecular and ionic clusters, ", Annu. Rep. Comput. Chem. (in press).
27. L. D., Jacobson and J. M., Herbert, J. Chem. Phys., 134, 094118 (2011). 10.1063/1.3560026
28. J. M., Herbert, L. D., Jacobson, K. U., Lao, and M. A., Rohrdanz, Phys. Chem. Chem. Phys., 14, 7679 (2012). 10.1039/c2cp24060b
29. K. U., Lao and J. M., Herbert, J. Phys. Chem. Lett., 3, 3241 (2012). 10.1021/jz301015p
30. W., Xie, L., Song, D. G., Truhlar, and J., Gao, J. Chem. Phys., 128, 234108 (2008). 10.1063/1.2936122
31. B., Jeziorski, R., Moszynski, and K., Szalewicz, Chem. Rev., 94, 1887 (1994). 10.1021/cr00031a008
32. K., Szalewicz, WIREs Comput. Mol. Sci., 2, 254 (2012). 10.1002/wcms.86
33. E. G., Hohenstein and C. D., Sherrill, WIREs Comput. Mol. Sci., 2, 304 (2012). 10.1002/wcms.84
34. H. L., Williams and C. F., Chabalowski, J. Phys. Chem. A, 105, 646 (2001). 10.1021/jp003883p
35. A. J., Misquitta and K., Szalewicz, Chem. Phys. Lett., 357, 301 (2002). 10.1016/S0009-2614(02)00533-X
36. S. M., Cybulski and M. L., Lytle, J. Chem. Phys., 127, 141102 (2007). 10.1063/1.2795693
37. A., Hesselmann, J. Phys. Chem. A, 115, 11321 (2011). 10.1021/jp205031e
38. T., Takatani, E. G., Hohenstein, M., Malagoli, M. S., Marshall, and C. D., Sherrill, J. Chem. Phys., 132, 144104 (2010). 10.1063/1.3378024
39. J., Řezác, K. E., Riley, and P., Hobza, J. Chem. Theory Comput., 7, 2427 (2011). 10.1021/ct2002946
40. J. C., Flick, D., Kosenkov, E. G., Hohenstein, C. D., Sherrill, and L. V., Slipchenko, J. Chem. Theory Comput., 8, 2835 (2012). 10.1021/ct200673a
41. R., Podeszwa, K., Pernal, K., Patkowski, and K., Szalewicz, J. Phys. Chem. Lett., 1, 550 (2010). 10.1021/jz9002444
42. G., Chałasiński, M. M., Szczȩśniak, and R. A., Kendall, J. Chem. Phys., 101, 8860 (1994). 10.1063/1.468078
43. N., Turki, A., Milet, A., Rahmouni, O., Ouamerali, R., Moszynski, E., Kochanski, and P. E. S., Wormer, J. Chem. Phys., 109, 7157 (1998). 10.1063/1.477353
44. J. M., Pedulla, K., Kim, and K. D., Jordan, Chem. Phys. Lett., 291, 78 (1998). 10.1016/S0009-2614(98)00582-X
45. T. P., Tauer and C. D., Sherrill, J. Phys. Chem. A, 109, 10475 (2005). 10.1021/jp0553479
46. A. L., Ringer and C. D., Sherrill, Chem. Eur. J., 14, 2542 (2008). 10.1002/chem.200701622
47. Y., Chen and H., Li, J. Phys. Chem. A, 114, 11719 (2010). 10.1021/jp104822e
48. C. M., Breneman and K. B., Wiberg, J. Comput. Chem., 11, 361 (1990). 10.1002/jcc.540110311
49. V. F., Lotrich and K., Szalewicz, J. Chem. Phys., 106, 9668 (1997). 10.1063/1.473831
50. V. F., Lotrich and K., Szalewicz, J. Chem. Phys., 112, 112 (2000). 10.1063/1.480567
51. B., Jeziorski, R., Moszynski, A., Ratkiewicz, S., Rybak, K., Szalewicz, and H. L., Williams, " SAPT: A program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies, " in, Methods and Techniques in Computational Chemistry: METECC-94, edited by, E., Clementi, (STEF, Cagliari, 1993), Vol. B, Chap. 3, pp. 79-129.
52. K., Patkowski, K., Szalewicz, and B., Jeziorski, J. Chem. Phys., 125, 154107 (2006). 10.1063/1.2358353
53. K., Patkowski, K., Szalewicz, and B., Jeziorski, Theor. Chem. Acc., 127, 211 (2010). 10.1007/s00214-010-0748-0
54. K. U., Lao and J. M., Herbert, J. Phys. Chem. A, 116, 3042 (2012). 10.1021/jp300109y
55. K., Pernal, R., Podeszwa, K., Patkowski, and K., Szalewicz, Phys. Rev. Lett., 103, 263201 (2009). 10.1103/PhysRevLett.103.263201
56. K. T., Tang and J. P., Toennies, J. Chem. Phys., 80, 3726 (1984). 10.1063/1.447150
57. A. J., Misquitta, R., Podeszwa, B., Jeziorski, and K., Szalewicz, J. Chem. Phys., 123, 214103 (2005). 10.1063/1.2135288
58. F., Weigend and R., Ahlrichs, Phys. Chem. Chem. Phys., 7, 3297 (2005). 10.1039/b508541a
59. B., Wang and D. G., Truhlar, J. Chem. Theory Comput., 6, 3330 (2010). 10.1021/ct1003862
60. A. W., Lange and J. M., Herbert, J. Am. Chem. Soc., 131, 3913 (2009). 10.1021/ja808998q
61. A. W., Lange, M. A., Rohrdanz, and J. M., Herbert, J. Phys. Chem. B, 112, 6304 (2008). 10.1021/jp802058k
62. M. A., Rohrdanz and J. M., Herbert, J. Chem. Phys., 129, 034107 (2008). 10.1063/1.2954017
63. M. A., Rohrdanz, K. M., Martins, and J. M., Herbert, J. Chem. Phys., 130, 054112 (2009). 10.1063/1.3073302
64. T. M., Henderson, B. G., Janesko, and G. E., Scuseria, J. Chem. Phys., 128, 194105 (2008). 10.1063/1.2921797
65. R., Baer, E., Livshits, and U., Salzner, Annu. Rev. Phys. Chem., 61, 85 (2010). 10.1146/annurev.physchem.012809.103321
66. A., Heßelmann, G., Jansen, and M., Schütz, J. Chem. Phys., 122, 014103 (2005). 10.1063/1.1824898
67. See supplementary material at http://dx.doi.org/10.1063/1.4813523, for sβ and ω parameters, a discussion of (H2O)6 benchmarks, and benchmark data for halide-water clusters.
68. E. G., Hohenstein and C. D., Sherrill, J. Chem. Phys., 132, 184111 (2010). 10.1063/1.3426316
69. E. G., Hohenstein and C. D., Sherrill, J. Chem. Phys., 133, 014101 (2010). 10.1063/1.3451077
70. P., Jurečka, J., Šponer, J., Černý, and P., Hobza, Phys. Chem. Chem. Phys., 8, 1985 (2006). 10.1039/b600027d
71. M. S., Marshall, L. A., Burns, and C. D., Sherrill, J. Chem. Phys., 135, 194102 (2011). 10.1063/1.3659142
72. T., Helgaker, P., Jorgensen, and J., Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2000).
73. C. D., Sherrill, T., Takatani, and E. G., Hohenstein, J. Phys. Chem. A, 113, 10146 (2009). 10.1021/jp9034375
74. D. M., Bates, J. R., Smith, T., Janowski, and G. S., Tschumper, J. Chem. Phys., 135, 044123 (2011). 10.1063/1.3609922
75. E. E., Dahlke and D. G., Truhlar, J. Chem. Theory Comput., 3, 1342 (2007). 10.1021/ct700057x
76. H. R., Leverentz and D. G., Truhlar, J. Chem. Theory Comput., 5, 1573 (2009). 10.1021/ct900095d
77. R., Bukowski, W., Cencek, P., Jankowski, B., Jeziorski, M., Jeziorska, S. A., Kucharski, V. F., Lotrich, A. J., Misquitta, R., Moszynski, K., Patkowski, R., Podeszwa, S., Rybak, K., Szalewicz, H. L., Williams, R. J., Wheatley, P. E. S., Wormer, and P. S., Żuchowski, SAPT2008: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies (University of Delaware, 2008).
78. V., Saunders and M., Guest, ATMOL Program Package (SERC Daresbury Laboratory, Daresbury, UK).
79. F., Neese, WIREs Comput. Mol. Sci., 2, 73 (2012). 10.1002/wcms.81
80. CFOUR, a quantum chemical program package written by, J. F., Stanton, J., Gauss, M. E., Harding, and P. G., Szalay with contributions from A. A., Auer, R. J., Bartlett, U., Benedikt, C., Berger, D. E., Bernholdt, Y. J., Bomble, O., Christiansen, M., Heckert, O., Heun, C., Huber, T.-C., Jagau, D., Jonsson, J., Jusélius, K., Klein, W. J., Lauderdale, D. A., Matthews, T., Metzroth, D. P., O'Neill, D. R., Price, E., Prochnow, K., Ruud, F., Schiffmann, S., Stopkowicz, A., Tajti, J., Vázquez, F., Wang, J. D., Watts, and the integral packages, MOLECULE (J., Almlf and P. R., Taylor), PROPS (P. R., Taylor), ABACUS (T., Helgaker, H. J. A., Jensen, P., Jorgensen, and J., Olsen), and ECP routines by A. V., Mitin and C., van Wllen. For the current version, see, http://www.cfour.de.
81. M. E., Harding, T., Metzroth, and J., Gauss, J. Chem. Theory Comput., 4, 64 (2008). 10.1021/ct700152c
82. Y., Shao, L., Fusti-Molnar, Y., Jung, J., Kussmann, C., Ochsenfeld, S. T., Brown, A. T. B., Gilbert, L. V., Slipchenko, S. V., Levchenko, D. P., O'Neill, R. A., DiStasio, Jr., R. C., Lochan, T., Wang, G. J. O., Beran, N. A., Besley, J. M., Herbert, C. Y., Lin, T., Van Voorhis, S. H., Chien, A., Sodt, R. P., Steele, V. A., Rassolov, P. E., Maslen, P. P., Korambath, R. D., Adamson, B., Austin, J., Baker, E. F. C., Byrd, H., Dachsel, R. J., Doerksen, A., Dreuw, B. D., Dunietz, A. D., Dutoi, T. R., Furlani, S. R., Gwaltney, A., Heyden, S., Hirata, C.-P., Hsu, G., Kedziora, R. Z., Khalliulin, P., Klunzinger, A. M., Lee, M. S., Lee, W., Liang, I., Lotan, N., Nair, B., Peters, E. I., Proynov, P. A., Pieniazek, Y. M., Rhee, J., Ritchie, E., Rosta, C. D., Sherrill, A. C., Simmonett, J. E., Subotnik, H. L., Woodcock, III, W., Zhang, A. T., Bell, A. K., Chakraborty, D. M., Chipman, F. J., Keil, A., Warshel, W. J., Hehre, H. F., Schaefer, III, J., Kong, A. I., Krylov, P. M. W., Gill, and M., Head-Gordon, Phys. Chem. Chem. Phys., 8, 3172 (2006). 10.1039/b517914a
83. A. I., Krylov and P. M. W., Gill, WIREs Comput. Mol. Sci., 3, 317 (2013). 10.1002/wcms.1122
84. S. F., Boys and F., Bernardi, Mol. Phys., 19, 553 (1970). 10.1080/00268977000101561
85. W., Xie and J., Gao, J. Chem. Theory Comput., 3, 1890 (2007). 10.1021/ct700167b
86. J., Han, D. G., Truhlar, and J., Gao, Theor. Chem. Acc., 131, 1161 (2012). 10.1007/s00214-012-1161-7
87. R., Moszynski, B., Jeziorski, S., Rybak, K., Szalewicz, and H. L., Williams, J. Chem. Phys., 100, 5080 (1994). 10.1063/1.467225
88. T., Korona, R., Moszynski, and B., Jeziorski, Mol. Phys., 100, 1723 (2002). 10.1080/00268970110105424
89. A. J., Misquitta and K., Szalewicz, J. Chem. Phys., 122, 214109 (2005). 10.1063/1.1924593
90. K., Kitaura and K., Morokuma, Int. J. Quantum Chem., 10, 325 (1976). 10.1002/qua.560100211
91. W., Gao, H., Fen, X., Xuan, and L., Chen, J. Mol. Model., 18, 4577 (2012). 10.1007/s00894-012-1425-0
92. J., Řezác, K. E., Riley, and P., Hobza, J. Chem. Theory Comput., 7, 3466 (2011). 10.1021/ct200523a
93. J. M., Herbert and M., Head-Gordon, J. Am. Chem. Soc., 128, 13932 (2006). 10.1021/ja064949i
94. D. M., Bates and G. S., Tschumper, J. Phys. Chem. A, 113, 3555 (2009). 10.1021/jp8105919
95. U., Góra, R., Podeszwa, W., Cencek, and K., Szalewicz, J. Chem. Phys., 135, 224102 (2011). 10.1063/1.3664730
96. P., Matczak, J. Phys. Chem. A, 116, 8731 (2012). 10.1021/jp302548u
97. R. M., Richard and J. M., Herbert, J. Chem. Theory Comput., 9, 1408 (2013). 10.1021/ct300985h
98. A., Heßelmann and G., Jansen, Chem. Phys. Lett., 357, 464 (2002). 10.1016/S0009-2614(02)00538-9
99. G. J. O., Beran, J. Chem. Phys., 130, 164115 (2009). 10.1063/1.3121323
100. N., Mardirossian, D. S., Lambrecht, L., McCaslin, S. S., Xantheas, and M., Head-Gordon, J. Chem. Theory Comput., 9, 1368 (2013). 10.1021/ct4000235