Accurate basis set truncation for wavefunction embedding

Journal of Chemical Physics

Volumn 139, Issue 2, 2013, Pages

  Barnes, Taylor A ^a   Goodpaster, Jason D ^a   Manby, Frederick R ^b   Miller III, Thomas F ^a  

^a California Institute of Technology   (United States)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC-ORBITAL BASIS; ELECTRONIC STRUCTURE CALCULATIONS; EMBEDDING METHOD; FUNCTIONALS; HIGH-ORDER; POLYPEPTIDE CHAIN; VIRTUAL SPACES; WATER CLUSTER;

ELECTRONIC STRUCTURE; KINETICS; QUANTUM CHEMISTRY;

DESIGN FOR TESTABILITY;

EID: 84903363786     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4811112     Document Type: Article

References (85)

1. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976). 10.1016/0022-2836(76)90311-9
2. P. Sherwood, A. H. de Vries, S. J. Collins, S. P. Greatbanks, N. A. Burton, M. A. Vincent, and I. H. Hillier, Faraday Discuss. 106, 79 (1997). 10.1039/a701790a
3. J. L. Gao, P. Amara, C. Alhambra, and M. J. Field, J. Phys. Chem. A 102, 4714 (1998). 10.1021/jp9809890
4. H. Lin and D. G. Truhlar, Theor. Chem. Acc. 117, 185 (2007). 10.1007/s00214-006-0143-z
5. H. M. Senn and W. Thiel, Angew. Chem., Int. Ed. 48, 1198 (2009). 10.1002/anie.200802019
6. L. Hu, P. Söderhjelm, and U. Ryde, J. Chem. Theory Comput. 7, 761 (2011). 10.1021/ct100530r
7. S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, and M. J. Frisch, THEOCHEM 461-462, 1 (1999). 10.1016/S0166-1280(98)00475-8
8. F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995). 10.1002/jcc.540160911
9. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999). 10.1016/S0009-2614(99)00874-X
10. D. G. Fedorov and K. Kitaura, J. Chem. Phys. 120, 6832 (2004). 10.1063/1.1687334
11. D. G. Fedorov and K. Kitaura, J. Phys. Chem. A 111, 6904 (2007). 10.1021/jp0716740
12. P. Arora, W. Li, P. Piecuch, J. W. Evans, M. Albao, and M. S. Gordon, J. Phys. Chem. C 114, 12649 (2010). 10.1021/jp102998y
13. S. R. Pruitt, M. A. Addicoat, M. A. Collins, and M. S. Gordon, Phys. Chem. Chem. Phys. 14, 7752 (2012). 10.1039/c2cp00027j
14. K. R. Brorsen, N. Minezawa, F. Xu, T. L. Windus, and M. S. Gordon, J. Chem. Theory Comput. 8, 5008 (2012). 10.1021/ct3007869
15. A. Gaenko, T. L. Windus, M. Sosonkina, and M. S. Gordon, J. Chem. Theory Comput. 9, 222 (2013). 10.1021/ct300614z
16. N. Govind, Y. A. Wang, A. J. R. da Silva, and E. A. Carter, Chem. Phys. Lett. 295, 129 (1998). 10.1016/S0009-2614(98)00939-7
17. N. Govind, Y. A. Wang, and E. A. Carter, J. Chem. Phys. 110, 7677 (1999). 10.1063/1.478679
18. T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, J. Chem. Phys. 116, 42 (2002). 10.1063/1.1420748
19. P. Huang and E. A. Carter, J. Chem. Phys. 125, 084102 (2006). 10.1063/1.2336428
20. S. Sharifzadeh, P. Huang, and E. Carter, J. Phys. Chem. C 112, 4649 (2008). 10.1021/jp710890a
21. A. S. P. Gomes, C. R. Jacob, and L. Visscher, Phys. Chem. Chem. Phys. 10, 5353 (2008). 10.1039/b805739g
22. T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008). 10.1103/PhysRevA.77. 012504
23. Y. G. Khait and M. R. Hoffmann, J. Chem. Phys. 133, 044107 (2010). 10.1063/1.3460594
24. C. Huang, M. Pavone, and E. A. Carter, J. Chem. Phys. 134, 154110 (2011). 10.1063/1.3577516
25. C. Huang and E. A. Carter, J. Chem. Phys. 135, 194104 (2011). 10.1063/1.3659293
26. S. Hofener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012). 10.1063/1.3675845
27. O. Roncero, A. Zanchet, P. Villarreal, and A. Aguado, J. Chem. Phys. 131, 234110 (2009). 10.1063/1.3274823
28. A. S. P. Gomes and C. R. Jacob, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 108, 222 (2012). 10.1039/c2pc90007f
29. J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 137, 224113 (2012). 10.1063/1.4770226
30. F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012). 10.1021/ct300544e
31. J. D. Goodpaster, N. Ananth, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 133, 084103 (2010). 10.1063/1.3474575
32. J. D. Goodpaster, T. A. Barnes, and T. F. Miller III, J. Chem. Phys. 134, 164108 (2011). 10.1063/1.3582913
33. S. Fux, C. R. Jacob, J. Neugebauer, L. Visscher, and M. Reiher, J. Chem. Phys. 132, 164101 (2010). 10.1063/1.3376251
34. J. Nafziger, Q. Wu, and A. Wasserman, J. Chem. Phys. 135, 234101 (2011). 10.1063/1.3667198
35. P. D. Dedíková, P. Neogrády, and M. Urban, J. Phys. Chem. A 115, 2350 (2011). 10.1021/jp111104j
36. P. G. Lykos and R. G. Parr, J. Chem. Phys. 24, 1166 (1956). 10.1063/1.1742733
37. J. C. Phillips and L. Kleinman, Phys. Rev. 116, 287 (1959). 10.1103/PhysRev.116.287
38. H. Stoll, B. Paulus, and P. Fulde, J. Chem. Phys. 123, 144108 (2005). 10.1063/1.2052708
39. R. A. Mata, H.-J. Werner, and M. Schütz, J. Chem. Phys. 128, 144106 (2008). 10.1063/1.2884725
40. T. M. Henderson, J. Chem. Phys. 125, 014105 (2006). 10.1063/1.2209688
41. S. Huzinaga and A. A. Cantu, J. Chem. Phys. 55, 5543 (1971). 10.1063/1.1675720
42. B. Swerts, L. F. Chibotaru, R. Lindh, L. Seijo, Z. Barandiaran, S. Clima, K. Pierloot, and M. F. A. Hendrickx, J. Chem. Theory Comput. 4, 586 (2008). 10.1021/ct7003148
43. J. L. Pascual, N. Barros, Z. Barandiaran, and L. Seijo, J. Phys. Chem. A 113, 12454 (2009). 10.1021/jp9030199
44. H.-J Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Shütz, MOLPRO, version 2012.1, a package of ab initio programs, 2012, see www.molpro.net.
45. B. Temelso, K. A. Archer, and G. C. Shields, J. Phys. Chem. A 115, 12034 (2011). 10.1021/jp2069489
46. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
47. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
48. See supplementary material at http://dx.doi.org/10.1063/1.4811112 E-JCPSA6-139-031324 for the employed molecular geometries.
49. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989). 10.1063/1.456588
50. 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
51. E. V. Stefanovich and T. N. Truong, J. Chem. Phys. 104, 2946 (1996). 10.1063/1.471115
52. A. Laio, J. VandeVondele, and U. Rothlisberger, J. Chem. Phys. 116, 6941 (2002). 10.1063/1.1462041
53. K. Senthilkumar, J. I. Mujika, K. E. Ranaghan, F. R. Manby, A. J. Mulholland, and J. N. Harvey, J. R. Soc., Interface 5, S207 (2008). 10.1098/rsif.2008.0243.focus
54. L. H. Thomas, Proc. Cambridge Philos. Soc. 23, 542 (1927). 10.1017/S0305004100011683
55. E. Fermi, Z. Phys. 48, 73 (1928). 10.1007/BF01351576
56. C. R. Jacob, T. A. Wesolowski, and L. Visscher, J. Chem. Phys. 123, 174104 (2005). 10.1063/1.2107567
57. M. Dulak and T. A. Wesolowski, J. Chem. Phys. 124, 164101 (2006). 10.1063/1.2189228
58. C. R. Jacob, S. M. Beyhan, and L. Visscher, J. Chem. Phys. 126, 234116 (2007). 10.1063/1.2743013
59. E. E. Dahlke and D. Truhlar, J. Phys. Chem. B 110, 10595 (2006). 10.1021/jp061039e
60. S. Hirata, O. Sode, M. Keçeli, and T. Shimazaki, Accurate Condensed Phase Quantum Chemistry (Taylor and Francis, 2011).
61. P. J. Bygrave, N. L. Allan, and F. R. Manby, J. Chem. Phys. 137, 164102 (2012). 10.1063/1.4759079
62. C. R. Taylor, P. J. Bygrave, J. N. Hart, N. L. Allan, and F. R. Manby, Phys. Chem. Chem. Phys. 14, 7739 (2012). 10.1039/c2cp24090d
63. E. E. Dahlke and D. G. Truhlar, J. Chem. Theory Comput. 3, 46 (2007). 10.1021/ct600253j
64. E. E. Dahlke and D. G. Truhlar, J. Chem. Theory Comput. 3, 1342 (2007). 10.1021/ct700057x
65. M. Isegawa, B. Wang, and D. G. Truhlar, J. Chem. Theory Comput. 9, 1381 (2013). 10.1021/ct300845q
66. E. E. Dahlke and D. G. Truhlar, J. Chem. Theory Comput. 4, 1 (2008). 10.1021/ct700223r
67. A. Sorkin, E. E. Dahlke, and D. G. Truhlar, J. Chem. Theory Comput. 4, 683 (2008). 10.1021/ct7003462
68. E. E. Dahlke, H. R. Leverentz, and D. G. Truhlar, J. Chem. Theory Comput. 4, 33 (2008). 10.1021/ct700183y
69. L. D. Jacobson and J. M. Herbert, J. Chem. Phys. 134, 094118 (2011). 10.1063/1.3560026
70. S. Hirata, Phys. Chem. Chem. Phys. 11, 8397 (2009). 10.1039/b905812p
71. R. M. Richard and J. M. Herbert, J. Chem. Phys. 137, 064113 (2012). 10.1063/1.4742816
72. G. J. O. Beran, J. Chem. Phys. 130, 164115 (2009). 10.1063/1.3121323
73. S. Wen, K. Nanda, Y. Huang, and G. J. O. Beran, Phys. Chem. Chem. Phys. 14, 7578 (2012). 10.1039/c2cp23949c
74. E. B. Kadossov, K. J. Gaskell, and M. A. Langell, J. Comput. Chem. 28, 1240 (2007). 10.1002/jcc.20669
75. U. C. Singh and P. A. Kollman, J. Comput. Chem. 7, 718 (1986). 10.1002/jcc.540070604
76. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990). 10.1002/jcc.540110605
77. V. Deev and M. A. Collins, J. Chem. Phys. 122, 154102 (2005). 10.1063/1.1879792
78. M. A. Collins and V. A. Deev, J. Chem. Phys. 125, 104104 (2006). 10.1063/1.2347710
79. D. W. Zhang, X. H. Chen, and J. Z. H. Zhang, J. Comput. Chem. 24, 1846 (2003). 10.1002/jcc.10346
80. D. W. Zhang and J. Z. H. Zhang, J. Chem. Phys. 119, 3599 (2003). 10.1063/1.1591727
81. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971). 10.1063/1.1674902
82. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
83. M. D. Tissandier, S. J. Singer, and J. V. Coe, J. Phys. Chem. A 104, 752 (2000). 10.1021/jp992711t
84. S. C. Graham and J. M. Guss, Arch. Biochem. Biophys. 469, 200 (2008). 10.1016/j.abb.2007.10.009
85. Z. Zhang, M. Qian, Q. Huang, Y. Jia, Y. Tang, K. Wang, D. Cui, and M. Li, J. Protein Chem. 20, 59 (2001). 10.1023/A:1011053330536