Intermolecular symmetry-adapted perturbation theory study of large organic complexes

Journal of Chemical Physics

Volumn 141, Issue 9, 2014, Pages

  Heßelmann, Andreas ^a   Korona, Tatiana ^b  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; DENSITY FUNCTIONAL THEORY; DIMERS; MOLECULAR PHYSICS; PERTURBATION TECHNIQUES;

EQUILIBRIUM STRUCTURES; INTERACTING MOLECULES; INTERACTION ENERGY DECOMPOSITION; ORGANIC COMPLEX; REFERENCE VALUES; SEMI-EMPIRICAL CALCULATION; SYMMETRY ADAPTED PERTURBATION THEORY; TOTAL INTERACTION ENERGY;

BINDING ENERGY;

EID: 84907056983     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4893990     Document Type: Article

References (135)

1. T. van Mourik and R. J. Gdanitz, J. Chem. Phys. 116, 9620 (2002). 10.1063/1.1476010
2. G. Chalasinski and M. M. Szczesniak, Mol. Phys. 63, 205 (1988). 10.1080/00268978800100171
3. S. M. Cybulski, G. Chalasinski, and R. Moszynski, J. Chem. Phys. 92, 4357 (1990). 10.1063/1.457743
4. S. M. Cybulski and M. L. Lytle, J. Chem. Phys. 127, 141102 (2007). 10.1063/1.2795693
5. 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," Methods and Techniques in Computational Chemistry: METECC-94 (STEF, Cagliari, 1993), p. 79.
6. K. Szalewicz, WIREs: Comput. Mol. Sci. 2, 254 (2012). 10.1002/wcms.86
7. A. Stone, The Theory of Intermolecular Forces, 2nd ed. (Oxford University Press, 2013).
8. B. Jeziorski and W. Kolos, Int. J. Quantum Chem. 12 (Suppl. 1), 91 (1977).
9. N. Murrell and G. Shaw, J. Chem. Phys. 46, 1768 (1967). 10.1063/1.1840933
10. I. Musher and A. T. Amos, Phys. Rev. 164, 31 (1967). 10.1103/PhysRev.164.31
11. R. Eisenschitz and F. London, Z. Phys. 60, 491 (1930). 10.1007/BF01341258
12. J. O. Hirschfelder and R. Silbey, J. Chem. Phys. 45, 2188 (1966). 10.1063/1.1727907
13. J. O. Hirschfelder, Chem. Phys. Lett. 1, 363 (1967). 10.1016/0009-2614(67)80036-8
14. A. van der Avoird, J. Chem. Phys. 47, 3649 (1967). 10.1063/1.1712436
15. B. Jeziorski, K. Szalewicz, and G. Chalasinski, Int. J. Quantum Chem. 14, 271 (1978). 10.1002/qua.560140306
16. W. H. Adams, Int. J. Quantum Chem. 60, 273 (1996). 10.1002/(SICI)1097-461X(1996)60:1<273::AID-QUA28>3.0.CO;2-E
17. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994). 10.1021/cr00031a008
18. S. A. Maurer, M. Beer, D. S. Lambrecht, and C. Ochsenfeld, J. Chem. Phys. 139, 184104 (2013). 10.1063/1.4827297
19. E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, J. M. Turney, and H. F. Schaefer III, J. Chem. Phys. 135, 174107 (2011). 10.1063/1.3656681
20. A. Heßelmann and G. Jansen, Chem. Phys. Lett. 357, 464 (2002). 10.1016/S0009-2614(02)00538-9
21. A. Heßelmann and G. Jansen, Chem. Phys. Lett. 362, 319 (2002). 10.1016/S0009-2614(02)01097-7
22. A. Heßelmann and G. Jansen, Chem. Phys. Lett. 367, 778 (2003). 10.1016/S0009-2614(02)01796-7
23. T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, J. Chem. Phys. 140, 094106 (2014). 10.1063/1.4867135
24. S. Grimme, J. Chem. Phys. 118, 9095 (2003). 10.1063/1.1569242
25. Y. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 121, 9793 (2004). 10.1063/1.1809602
26. B. Jeziorski, R. Moszynski, S. Rybak, and K. Szalewicz, in Many-Body Methods in Quantum Chemistry: Proceedings of the Symposium, Tel Aviv University, 28-30 August 1988, Lecture Notes in Chemistry Vol. 52, edited by U. Kaldor (Springer, 1988), pp. 65-94.
27. R. Moszynski, S. Rybak, S. Cybulski, and G. Chalasinski, Chem. Phys. Lett. 166, 609 (1990). 10.1016/0009-2614(90)87159-O
28. R. Moszynski, B. Jeziorski, A. Ratkiewicz, and S. Rybak, J. Chem. Phys. 99, 8856 (1993). 10.1063/1.465554
29. R. Moszynski, B. Jeziorski, and K. Szalewicz, Int. J. Quantum Chem. 45, 409 (1993). 10.1002/qua.560450502
30. R. Moszynski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 100, 1312 (1994). 10.1063/1.466661
31. R. Moszynski, S. M. Cybulski, and G. Chalasinski, J. Chem. Phys. 100, 4998 (1994). 10.1063/1.467218
32. R. Moszynski, B. Jeziorski, S. Rybak, K. Szalewicz, and H. L. Williams, J. Chem. Phys. 100, 5080 (1994). 10.1063/1.467225
33. T. Korona and B. Jeziorski, J. Chem. Phys. 125, 184109 (2006). 10.1063/1.2364489
34. T. Korona, Phys. Chem. Chem. Phys. 10, 6509 (2008). 10.1039/b807329e
35. T. Korona and B. Jeziorski, J. Chem. Phys. 128, 144107 (2008). 10.1063/1.2889006
36. T. Korona, J. Chem. Phys. 128, 224104 (2008). 10.1063/1.2933312
37. T. Korona, J. Chem. Theory Comput. 5, 2663 (2009). 10.1021/ct900232j
38. A. Heßelmann, G. Jansen, and M. Schütz, J. Chem. Phys. 122, 014103 (2005) 10.1063/1.1824898.
39. A. Misquitta and K. Szalewicz, Chem. Phys. Lett. 357, 301 (2002). 10.1016/S0009-2614(02)00533-X
40. A. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. 91, 033201 (2003). 10.1103/PhysRevLett.91.033201
41. R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Chem. Theory Comput. 2, 400 (2006). 10.1021/ct050304h
42. K. Szalewicz, K. Patkowski, and B. Jeziorski, Struct. Bonding 116, 43 (2005). 10.1007/b100423
43. G. Jansen, WIREs: Comput. Mol. Sci. 4, 127 (2014). 10.1002/wcms.1164
44. A. Heßelmann and G. Jansen, Phys. Chem. Chem. Phys. 5, 5010 (2003). 10.1039/b310529f
45. K. U. Lao and J. M. Herbert, J. Chem. Phys. 140, 044108 (2014). 10.1063/1.4862644
46. T. Korona, Mol. Phys. 111, 3705 (2013). 10.1080/00268976.2012.746478
47. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 114, 652 (2001) 10.1063/1.1327260.
48. D. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998). 10.1063/1.477711
49. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998). 10.1063/1.475855
50. G. W. M. Vissers, A. Heßelmann, G. Jansen, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 122, 054306 (2005). 10.1063/1.1835262
51. C. Leforiestier, A. Tekin, G. Jansen, and M. Herman, J. Chem. Phys. 135, 234306 (2011). 10.1063/1.3668283
52. R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Phys. Chem. A 110, 10345 (2006). 10.1021/jp064095o
53. A. van der Avoird, R. Podeszwa, K. Szalewicz, C. Leforiestier, R. van Harrevelt, P. R. Bunker, M. Schnell, G. von Helden, and G. Meijer, Phys. Chem. Chem. Phys. 12, 8219 (2010). 10.1039/c002653k
54. A. Heßelmann, G. Jansen, and M. Schütz, J. Am. Chem. Soc. 128, 11730 (2006). 10.1021/ja0633363
55. A. Fiethen, G. Jansen, A. Heßelmann, and M. Schütz, J. Am. Chem. Soc. 130, 1802 (2008). 10.1021/ja076781m
56. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Rev. Lett. 101, 115503 (2008). 10.1103/PhysRevLett.101.115503
57. D. Rutkowska-Zbik and T. Korona, J. Chem. Theory Comp. 8, 2972 (2012). 10.1021/ct300281p
58. T. Korona, A. Heßelmann, and H. Dodziuk, J. Chem. Theory Comput. 5, 1585 (2009). 10.1021/ct900108f
59. A. Heßelmann and T. Korona, Phys. Chem. Chem. Phys. 13, 732 (2011). 10.1039/C0CP00968G
60. H. Dodziuk, T. Korona, E. Lomba, and C. Bores, J. Chem. Theory Comput. 8, 4546 (2012). 10.1021/ct300546c
61. G. R. Jenness and K. D. Jordan, J. Phys. Chem. C 113, 10242 (2009). 10.1021/jp9015307
62. G. R. Jenness, O. Karalti, and K. D. Jordan, Phys. Chem. Chem. Phys. 12, 6375 (2010). 10.1039/c000988a
63. R. Podeszwa, J. Chem. Phys. 132, 044704 (2010). 10.1063/1.3300064
64. R. Bukowski, R. Podeszwa, and K. Szalewicz, Chem. Phys. Lett. 414, 111 (2005). 10.1016/j.cplett.2005.08.048
65. E. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 014101 (2010). 10.1063/1.3451077
66. J. Rezak and P. Hobza, J. Chem. Theory Comput. 7, 685 (2011). 10.1021/ct200005p
67. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
68. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
69. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001). 10.1063/1.1412004
70. Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002). 10.1063/1.1424928
71. S. Grimme, J. Comput. Chem. 25, 1463 (2004). 10.1002/jcc.20078
72. A. Heßelmann, J. Phys. Chem. A 115, 11321 (2011). 10.1021/jp205031e
73. K. U. Lao and J. M. Herbert, J. Chem. Phys. 139, 034107 (2013). 10.1063/1.4813523
74. M. Zgarbova, M. Otyepka, J. Sponer, P. Hobza, and P. Jurecka, Phys. Chem. Chem. Phys. 12, 10476 (2010). 10.1039/c002656e
75. K. Ansorg, M. Tafipolsky, and B. Engels, J. Phys. Chem. B 117, 10093 (2013). 10.1021/jp403578r
76. S. Grimme, Chem. Eur. J. 18, 9955 (2012). 10.1002/chem.201200497
77. T. Risthaus and S. Grimme, J. Chem. Theory Comput. 9, 1580 (2013). 10.1021/ct301081n
78. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
79. A. Klamt, J. Phys. Chem. 99, 2224 (1995). 10.1021/j100007a062
80. F. Eckert and A. Klamt, AIChE J. 48, 369 (2002). 10.1002/aic.690480220
81. S. Grimme, private communication (2014).
82. A. Ambrosetti, D. Alfe, R. A. DiStasio Jr., and A. Tkatchenko, J. Phys. Chem. Lett. 5, 849 (2014). 10.1021/jz402663k
83. A. Heßelmann, J. Chem. Theory Comput. 9, 273 (2013). 10.1021/ct300735g
84. A. Heßelmann, J. Chem. Phys. 128, 144112 (2008) 10.1063/1.2905808.
85. M. Pitonak and A. Heßelmann, J. Chem. Theory Comput. 6, 168 (2010). 10.1021/ct9005882
86. K. U. Lao and J. M. Herbert, J. Phys. Chem. A 116, 3042 (2012). 10.1021/jp210860d
87. G. Jansen, " Density functional theory approach to intermolecular interactions," in Workshop on Theoretical Chemistry in Mariapfarr, 2009.
88. K. Patkowski, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 125, 154107 (2006). 10.1063/1.2358353
89. M. Jeziorska, B. Jeziorski, and J. Cizek, Int. J. Quantum Chem. 32, 149 (1987). 10.1002/qua.560320202
90. R. Moszynski, T. G. A. Heijmen, and B. Jeziorski, Mol. Phys. 88, 741 (1996). 10.1080/00268979650026262
91. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994). 10.1103/PhysRevA.49.2421
92. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998). 10.1103/PhysRevA.57.2556
93. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000). 10.1063/1.480688
94. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
95. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
96. A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). 10.1063/1.2213970
97. A. Heßelmann and F. R. Manby, J. Chem. Phys. 123, 164116 (2005) 10.1063/1.2072887.
98. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, D. Peng, K. Püger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, and M. Wang, Molpro, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
99. M. Torheyden and G. Jansen, Mol. Phys. 104, 2101 (2006). 10.1080/00268970600679188
100. H. L. Williams, E. M. Mas, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 103, 7374 (1995). 10.1063/1.470309
101. A. Heßelmann and A. Görling, J. Chem. Theory Comput. 9, 4382 (2013). 10.1021/ct4007212
102. R. Bukowski, W. Cencek, P. Jankowski, M. Jeziorska, B. Jeziorski, S. A. Kucharski, V. F. Lotrich, A. J. Misquitta, R. Moszyń ski, K. Patkowski, R. Podeszwa, S. Rybak, K. Szalewicz, H. L. Williams, R. J. Wheatley, P. E. S. Wormer, and P. S. Ż 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, 2008.
103. L. Gráfová, M. Pitoň ák, J. Aezáč , and P. Hobza, J. Chem. Theory Comput. 6, 2365 (2010). 10.1021/ct1002253
104. P. Jureč ka, J. Šponer, J. erný, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006). 10.1039/b600027d
105. K. L. Bak, P. Jørgensen, J. Olsen, T. Helgaker, and W. Klopper, J. Chem. Phys. 112, 9229 (2000). 10.1063/1.481544
106. J. Rezac, P. Jurecka, K. E. Riley, J. Cerny, H. Valdes, K. Pluhackova, K. Berka, T. Rezac, M. Pitonak, J. Vondrasek, and P. Hobza, Collect. Czech. Chem. Commun. 73, 1261 (2008). 10.1135/cccc20081261
107. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
108. R. D. Amos, N. C. Handy, P. J. Knowles, J. E. Rice, and A. J. Stone, J. Phys. Chem. 89, 2186 (1985). 10.1021/j100257a010
109. D. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
110. D. Woon and T. H. Dunning, J. Chem. Phys. 100, 2975 (1994). 10.1063/1.466439
111. F. Weigend, F. Furche, and R. Ahlrichs, J. Chem. Phys. 119, 12753 (2003). 10.1063/1.1627293
112. R. T. Sharp and G. K. Horton, Phys. Rev. 90, 317 (1953). 10.1103/PhysRev.90.317
113. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976). 10.1103/PhysRevA.14.36
114. A. Heßelmann, A. W. Götz, F. Della Sala, and A. Görling, J. Chem. Phys. 127, 054102 (2007) 10.1063/1.2751159.
115. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001). 10.1063/1.1398093
116. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999). 10.1016/S0009-2614(99)00179-7
117. F. Weigend, J. Comput. Chem. 29, 167 (2008). 10.1002/jcc.20702
118. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
119. A. J. Stone, A. Dullweber, O. Engkvist, E. Fraschini, M. P. Hodges, A. W. Meredith, D. R. Nutt, P. L. A. Popelier, and D. J. Wales, " Orient: A program for studying interactions between molecules," version 4.7, University of Cambridge, 2010, enquiries to A. J. Stone, ajs1@cam.ac.uk.
120. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, WIREs: Comput. Mol. Sci. 2, 242 (2012). 10.1002/wcms.82
121. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
122. T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 132, 144104 (2010). 10.1063/1.3378024
123. S. Grimme, " GMTKN30-A database for general main group thermochemistry, kinetics, and non-covalent interactions," see http://toc.uni-muenster.de/GMTKN/GMTKN30/GMTKN30main.html.
124. S. Goerigk and S. Grimme, Phys. Chem. Chem. Phys. 13, 6670 (2011). 10.1039/c0cp02984j
125. S. Goerigk and S. Grimme, J. Chem. Theory Comput. 7, 291 (2011). 10.1021/ct100466k
126. C. D. Sherrill, " Counterpoise correction and basis set superposition error," School of Chemistry and Biochemistry, Georgia Institute of Technology (2010).
127. E. G. Hohenstein, J. Duan, and C. D. Sherrill, J. Am. Chem. Soc. 133, 13244 (2011). 10.1021/ja204294q
128. G. A. Cisneros, J.-P. Piquemal, and T. A. Darden, J. Chem. Phys. 123, 044109 (2005). 10.1063/1.1947192
129. M. S. Gordon, D. G. Fedorov, S. R. Pruitt, and L. V. Slipchenko, Chem. Rev. 112, 632 (2012). 10.1021/cr200093j
130. A. Ruzsinszky, J. P. Perdew, J. Tao, G. I. Csonka, and J. M. Pitarke, Phys. Rev. Lett. 109, 233203 (2012). 10.1103/PhysRevLett.109.233203
131. A. Tkatchenko, D. Alfe, and K. S. Kim, J. Chem. Theory Comput. 8, 4317 (2012). 10.1021/ct300711r
132. H. Eshuis and F. Furche, J. Phys. Chem. Lett. 2, 983 (2011). 10.1021/jz200238f
133. A. Heßelmann, Phys. Rev. A 85, 012517 (2012). 10.1103/PhysRevA.85.012517
134. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003). 10.1063/1.1564816
135. M. A. Spackman, Chem. Phys. Lett. 418, 158 (2006). 10.1016/j.cplett.2005.10.103