Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

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

^a California Institute of Technology   (United States)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY;

CONJUGATED SYSTEMS; DENSITY FUNCTIONALS; EMBEDDING METHOD; EXCHANGE CORRELATION ENERGY; LOCALIZED ORBITALS; REACTION COORDINATES; REACTION ENERGY; WAVE FUNCTION METHOD;

CHEMICAL BONDS;

EID: 84904823538     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4864040     Document Type: Article

References (69)

1. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972). 10.1021/ja00771a014
2. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976). 10.1016/0022-2836(76)90311-9
3. 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
4. J. L. Gao, P. Amara, C. Alhambra, and M. J. Field, J. Phys. Chem. A 102, 4714 (1998). 10.1021/jp9809890
5. H. Lin and D. G. Truhlar, Theor. Chem. Acc. 117, 185 (2007). 10.1007/s00214-006-0143-z
6. H. M. Senn and W. Thiel, Angew. Chem., Int. Ed. 48, 1198 (2009). 10.1002/anie.200802019
7. L. Hu, P. Söderhjelm, and U. Ryde, J. Chem. Theory Comput. 7, 761 (2011). 10.1021/ct100530r
8. S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, and M. J. Frisch, J. Mol. Struct.: THEOCHEM 461-462, 1 (1999). 10.1016/S0166-1280(98) 00475-8
9. F. Maseras and K. Morokuma, J. Comput. Chem. 16, 1170 (1995). 10.1002/jcc.540160911
10. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999). 10.1016/S0009-2614(99)00874-X
11. D. G. Federov and K. Kitaura, J. Chem. Phys. 120, 6832 (2004). 10.1063/1.1687334
12. D. G. Federov and K. Kitaura, J. Phys. Chem. A 111, 6904 (2007). 10.1021/jp0716740
13. 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
14. S. R. Pruitt, M. A. Addicoat, M. A. Collins, and M. S. Gordon, Phys. Chem. Chem. Phys. 14, 7752 (2012). 10.1039/c2cp00027j
15. K. R. Brorsen, N. Minezawa, F. Xu, T. L. Windus, and M. S. Gordon, J. Chem. Theory Comput. 8, 5008 (2012). 10.1021/ct3007869
16. A. Gaenko, T. L. Windus, M. Sosonkina, and M. S. Gordon, J. Chem. Theory Comput. 9, 222 (2013). 10.1021/ct300614z
17. G. Senatore and K. Subbaswamy, Phys. Rev. B 34, 5754 (1986). 10.1103/PhysRevB.34.5754
18. P. Cortona, Phys. Rev. B 44, 8454 (1991). 10.1103/PhysRevB.44.8454
19. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993). 10.1021/j100132a040
20. J. D. Goodpaster, N. Ananth, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 133, 084103 (2010). 10.1063/1.3474575
21. J. D. Goodpaster, T. A. Barnes, and T. F. Miller III, J. Chem. Phys. 134, 164108 (2011). 10.1063/1.3582913
22. L. Rajchel, P. S. Żuchowski, M. M. Szczȩśniak, and G. Chałasiński, Chem. Phys. Lett. 486, 160 (2010). 10.1016/j.cplett.2009.12.083
23. S. Fux, C. R. Jacob, J. Neugebauer, L. Visscher, and M. Reiher, J. Chem. Phys. 132, 164101 (2010). 10.1063/1.3376251
24. J. Nafziger, Q. Wu, and A. Wasserman, J. Chem. Phys. 135, 234101 (2011). 10.1063/1.3667198
25. N. Govind, Y. A. Yang, A. J. R. da Silva, and E. A. Carter, Chem. Phys. Lett. 295, 129 (1998). 10.1016/S0009-2614(98)00939-7
26. N. Govind, Y. A. Wang, and E. A. Carter, J. Chem. Phys. 110, 7677 (1999). 10.1063/1.478679
27. A. S. P. Gomes, C. R. Jacob, and L. Visscher, Phys. Chem. Chem. Phys. 10, 5353 (2008). 10.1039/b805739g
28. T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008). 10.1103/PhysRevA.77. 012504
29. Y. G. Khait and M. R. Hoffmann, J. Chem. Phys. 133, 044107 (2010). 10.1063/1.3460594
30. C. Huang, M. Pavone, and E. A. Carter, J. Chem. Phys. 134, 154110 (2011). 10.1063/1.3577516
31. C. Huang and E. A. Carter, J. Chem. Phys. 135, 194104 (2011). 10.1063/1.3659293
32. S. Hofener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012). 10.1063/1.3675845
33. O. Roncero, A. Zanchet, P. Villarreal, and A. Aguado, J. Chem. Phys. 131, 234110 (2009). 10.1063/1.3274823
34. A. Severo Pereira Gomes and C. R. Jacob, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 108, 222 (2012). 10.1039/c2pc90007f
35. J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 137, 224113 (2012). 10.1063/1.4770226
36. F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012). 10.1021/ct300544e
37. T. A. Barnes, J. D. Goodpaster, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 139, 024103 (2013). 10.1063/1.4811112
38. P. G. Lykos and R. G. Parr, J. Chem. Phys. 24, 1166 (1956). 10.1063/1.1742733
39. J. C. Phillips and L. Kleinman, Phys. Rev. 116, 287 (1959). 10.1103/PhysRev.116.287
40. A. A. Cantu and S. Huzinaga, J. Chem. Phys. 55, 5543 (1971). 10.1063/1.1675720
41. H. Stoll, B. Paulus, and P. Fulde, J. Chem. Phys. 123, 144108 (2005). 10.1063/1.2052708
42. R. A. Mata, H.-J. Werner, and M. Schütz, J. Chem. Phys. 128, 144106 (2008). 10.1063/1.2884725
43. T. M. Henderson, J. Chem. Phys. 125, 014105 (2006). 10.1063/1.2209688
44. 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
45. J. L. Pascual, N. Barros, Z. Barandiaran, and L. Seijo, J. Phys. Chem. A 113, 12454 (2009). 10.1021/jp9030199
46. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992). 10.1016/0009-2614(92)86093-W
47. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996). 10.1063/1.471289
48. M. Schütz and H.-J. Werner, Chem. Phys. Lett. 318, 370 (2000). 10.1016/S0009-2614(00)00066-X
49. M. Schütz, J. Chem. Phys. 113, 9986 (2000). 10.1063/1.1323265
50. M. Schütz, G. Rauhut, and H.-J. Werner, J. Phys. Chem. A 102, 5997 (1998). 10.1021/jp981168y
51. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 09, Gaussian, Inc., Wallingford, CT, 2009.
52. H.-J Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Shütz et al., MOLPRO, version 2012.1, a package of ab initio programs, 2012, see www.molpro.net.
53. J. Pipek and P. Mezey, J. Chem. Phys. 90, 4916 (1989). 10.1063/1.456588
54. M. Schütz and F.-R. Manby, Phys. Chem. Chem. Phys. 5, 3349 (2003). 10.1039/b304550a
55. H.-J. Werner and M. Schütz, J. Chem. Phys. 135, 144116 (2011). 10.1063/1.3641642
56. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
57. T. H. Dunning Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373
58. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
59. J. A. Pople and P. C. Haharan, Theor. Chim. Acta 28, 213 (1973). 10.1007/BF00533485
60. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
61. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
62. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
63. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
64. C. Møller and M. S. Plesset, Phys. Rev. 46, 0618 (1934). 10.1103/PhysRev.46.618
65. M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999). 10.1063/1.479957
66. Y. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon, J. Phys. Chem. 121, 9793 (2004). 10.1063/1.1809602
67. N. J. Russ and T. D. Crawford, J. Chem. Phys. 121, 691 (2004). 10.1063/1.1759322
68. H. L. Woodcock, H. F. Schaefer III, and P.-R. Schreiner, J. Phys. Chem. A 106, 11923 (2002). 10.1021/jp0212895
69. See supplementary material at http://dx.doi.org/10.1063/1.4864040 E-JCPSA6-140-007492 for molecular geometries and additional results.