On the calculation of general response properties in subsystem density functional theory

Journal of Chemical Physics

Volumn 131, Issue 8, 2009, Pages

  Neugebauer, Johannes ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; COMBINED SYSTEM; COMPUTATIONAL SCHEMES; ENVIRONMENTAL EFFECTS; ENVIRONMENTAL RESPONSE; EXCITED-STATES; EXPLICIT EXPRESSIONS; FREQUENCY-DEPENDENT POLARIZABILITIES; GROUND-STATE; MOLECULAR RESPONSE; NATURAL PARTITIONING; OPTICAL ROTATORY DISPERSION; POLARIZABILITIES; RESPONSE ALGORITHMS; RESPONSE PROPERTIES; ROTATORY STRENGTH; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

APPROXIMATION ALGORITHMS; ELECTRONIC STRUCTURE; LIGHT TRANSMISSION; OPTICAL ROTATION; ROTATION;

DENSITY FUNCTIONAL THEORY;

EID: 69549086144     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3212883     Document Type: Article

References (91)

1. P. Mukhopadhyay, G. Zuber, P. Wipf, and D. N. Beratan, Angew. Chem., Int. Ed. 1433-7851 46, 6450 (2007). 10.1002/anie.200702273 (Pubitemid 47340169)
2. J. Neugebauer, Angew. Chem., Int. Ed. 1433-7851 46, 7738 (2007). 10.1002/anie.200702858 (Pubitemid 47612895)
3. J. Neugebauer and E. J. Baerends, J. Phys. Chem. A 1089-5639 110, 8786 (2006). 10.1021/jp0622280 (Pubitemid 44187380)
4. V. P. Nicu, J. Neugebauer, and E. J. Baerends, J. Phys. Chem. A 1089-5639 112, 6978 (2008). 10.1021/jp710201q
5. R. E. Blankenship, Molecular Mechanisms of Photosynthesis (Blackwell Science, Oxford, 2002).
6. W. W. Parson, Modern Optical Spectroscopy (Springer, Berlin, 2007).
7. J. Tomasi and M. Persico, Chem. Rev. (Washington, D.C.) 0009-2665 94, 2027 (1994). 10.1021/cr00031a013
8. A. Klamt, V. Jonas, T. Bürger, and J. C. W. Lohrenz, J. Phys. Chem. A 1089-5639 102, 5074 (1998). 10.1021/jp980017s
9. C. J. Cramer and D. G. Truhlar, Chem. Rev. (Washington, D.C.) 0009-2665 99, 2161 (1999). 10.1021/cr960149m
10. S. Corni, R. Cammi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 123, 134512 (2005). 10.1063/1.2039077 (Pubitemid 41434735)
11. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. (Washington, D.C.) 0009-2665 105, 2999 (2005). 10.1021/cr9904009 (Pubitemid 41222791)
12. J. Sauer and M. Sierka, J. Comput. Chem. 0192-8651 21, 1470 (2000). 10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L
13. M. S. Gordon, M. A. Freitag, P. Bandyopadhyay, J. H. Jensen, V. Kairys, and W. J. Stevens, J. Phys. Chem. A 1089-5639 105, 293 (2001). 10.1021/jp002747h (Pubitemid 32159158)
14. Z. Barandiarán and L. Seijo, J. Chem. Phys. 0021-9606 89, 5739 (1988). 10.1063/1.455549
15. B. Swerts, L. F. Chibotaru, R. Lindh, L. Seijo, Z. Barandiaran, S. Clima, K. Pierloot, and M. F. A. Hendrickx, J. Chem. Theory Comput. 1549-9618 4, 586 (2008). 10.1021/ct7003148
16. A. Warshel and M. Levitt, J. Mol. Biol. 0022-2836 103, 227 (1976). 10.1016/0022-2836(76)90311-9
17. J. Åqvist and A. Warshel, Chem. Rev. (Washington, D.C.) 0009-2665 93, 2523 (1993). 10.1021/cr00023a010
18. J. Gao and D. G. Truhlar, Annu. Rev. Phys. Chem. 0066-426X 53, 467 (2002). 10.1146/annurev.physchem.53.091301.150114 (Pubitemid 35336261)
19. A. Shurki and A. Warshel, Adv. Protein Chem. 0065-3233 66, 249 (2003). 10.1016/S0065-3233(03)66007-9 (Pubitemid 37392318)
20. R. A. Friesner and V. Guallar, Annu. Rev. Phys. Chem. 0066-426X 56, 389 (2005). 10.1146/annurev.physchem.55.091602.094410 (Pubitemid 41156883)
21. H. -M. Senn and W. Thiel, Top. Curr. Chem. 0071-7894 268, 173 (2007). 10.1007/128-2006-084
22. A. Osted, J. Kongsted, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A 1089-5639 108, 8646 (2004). 10.1021/jp048910g
23. M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, and K. Morokuma, J. Phys. Chem. 0022-3654 100, 19357 (1996). 10.1021/jp962071j
24. S. Humbel, S. Sieber, and K. Morokuma, J. Chem. Phys. 0021-9606 105, 1959 (1996). 10.1063/1.472065
25. A. Laio, J. VandeVondele, and U. Rothlisberger, J. Chem. Phys. 0021-9606 116, 6941 (2002). 10.1063/1.1462041 (Pubitemid 34537077)
26. L. Jensen, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 0021-9606 118, 514 (2003). 10.1063/1.1527010
27. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 0021-9606 118, 1620 (2003). 10.1063/1.1529680
28. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 0022-3654 97, 8050 (1993). 10.1021/j100132a040
29. P. Cortona, Phys. Rev. B 0163-1829 44, 8454 (1991). 10.1103/PhysRevB.44. 8454
30. T. A. Wesolowski, J. Chem. Phys. 0021-9606 106, 8516 (1997). 10.1063/1.473907
31. C. R. Jacob, T. A. Wesolowski, and L. Visscher, J. Chem. Phys. 0021-9606 123, 174104 (2005). 10.1063/1.2107567
32. C. R. Jacob, J. Neugebauer, L. Jensen, and L. Visscher, Phys. Chem. Chem. Phys. 1463-9076 8, 2349 (2006). 10.1039/b601997h
33. T. A. Wesolowski, J. Am. Chem. Soc. 0002-7863 126, 11444 (2004). 10.1021/ja048846g (Pubitemid 39244953)
34. J. Neugebauer, M. J. Louwerse, E. J. Baerends, and T. A. Wesolowski, J. Chem. Phys. 0021-9606 122, 094115 (2005). 10.1063/1.1858411 (Pubitemid 41042131)
35. J. Neugebauer, C. R. Jacob, T. A. Wesolowski, and E. J. Baerends, J. Phys. Chem. A 1089-5639 109, 7805 (2005). 10.1021/jp0528764 (Pubitemid 41321567)
36. T. A. Wesolowski, Chem. Phys. Lett. 0009-2614 311, 87 (1999). 10.1016/S0009-2614(99)00745-9
37. J. Neugebauer, M. J. Louwerse, P. Belanzoni, T. A. Wesolowski, and E. J. Baerends, J. Chem. Phys. 0021-9606 123, 114101 (2005). 10.1063/1.2033749 (Pubitemid 41377052)
38. C. R. Jacob and L. Visscher, J. Chem. Phys. 0021-9606 125, 194104 (2006). 10.1063/1.2370947 (Pubitemid 44867317)
39. R. E. Bulo, C. R. Jacob, and L. Visscher, J. Phys. Chem. A 1089-5639 112, 2640 (2008). 10.1021/jp710609m
40. T. A. Wesolowski, A. Goursot, and J. Weber, J. Chem. Phys. 0021-9606 115, 4791 (2001). 10.1063/1.1389275 (Pubitemid 32902731)
41. J. M. García-Lastra, T. A. Wesolowski, M. T. Barriuso, J. A. Aramburu, and M. Moreno, J. Phys.: Condens. Matter 0953-8984 18, 1519 (2006). 10.1088/0953-8984/18/5/004 (Pubitemid 43133824)
42. L. Jensen, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 0021-9606 119, 3800 (2003). 10.1063/1.1590643
43. M. Guillaume, B. Champagne, D. B́gú, and C. Pouchan, J. Chem. Phys. 0021-9606 130, 134715 (2009). 10.1063/1.3104629
44. J. Neugebauer, J. Chem. Phys. 0021-9606 126, 134116 (2007). 10.1063/1.2713754 (Pubitemid 46550234)
45. M. E. Casida and T. A. Wesolowski, Int. J. Quantum Chem. 0020-7608 96, 577 (2004). 10.1002/qua.10744
46. J. Neugebauer, J. Phys. Chem. B 1089-5647 112, 2207 (2008). 10.1021/jp709956k (Pubitemid 351316345)
47. T. A. Wesolowski and J. Weber, Chem. Phys. Lett. 0009-2614 248, 71 (1996). 10.1016/0009-2614(95)01281-8
48. C. R. Jacob, J. Neugebauer, and L. Visscher, J. Comput. Chem. 0192-8651 29, 1011 (2008). 10.1002/jcc.20861
49. M. E. Casida, in Recent Advances in Density Functional Methods Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), pp. 155-192.
50. P. W. Atkins and R. S. Friedman, Molecular Quantum Mechanics, 3rd ed. (Oxford University Press, Oxford, 1997).
51. W. Kauzmann, Quantum Chemistry (Academic, New York, 1957).
52. J. Autschbach and T. Ziegler, J. Chem. Phys. 0021-9606 116, 891 (2002). 10.1063/1.1420401 (Pubitemid 34091393)
53. J. Autschbach, S. Patchkovskii, T. Ziegler, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 0021-9606 117, 581 (2002). 10.1063/1.1477925 (Pubitemid 34935268)
54. M. Feyereisen, J. Nichols, J. Oddershede, and J. Simons, J. Chem. Phys. 0021-9606 96, 2978 (1992). 10.1063/1.461995
55. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Phys. Chem. 0022-3654 103, 9347 (1995). 10.1063/1.469994
56. P. Pulay, Chem. Phys. Lett. 0009-2614 73, 393 (1980). 10.1016/0009-2614(80)80396-4
57. P. Pulay, J. Comput. Chem. 0192-8651 3, 556 (1982). 10.1002/jcc.540030413
58. L. Jensen, M. Swart, and P. T. van Duijnen, J. Chem. Phys. 0021-9606 122, 034103 (2005). 10.1063/1.1831271 (Pubitemid 41047646)
59. Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam, URL: http://www.scm.com.
60. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 0192-8651 22, 931 (2001). 10.1002/jcc.1056 (Pubitemid 32455733)
61. A. D. Becke, Phys. Rev. A 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38. 3098
62. J. P. Perdew, Phys. Rev. B 0163-1829 33, 8822 (1986). 10.1103/PhysRevB.33.8822
63. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 0021-9606 112, 1344 (2000). 10.1063/1.480688
64. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 0009-2614 302, 199 (1999). 10.1016/S0009-2614(99)00128-1
65. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Int. J. Quantum Chem. 0020-7608 76, 407 (2000). 10.1002/(SICI)1097-461X(2000)76:3<407::AID- QUA9>3.0.CO;2-A
66. M. Dulak and T. A. Wesolowski, J. Chem. Phys. 0021-9606 124, 164101 (2006). 10.1063/1.2189228
67. T. A. Wesolowski, H. Chermette, and J. Weber, J. Chem. Phys. 0021-9606 105, 9182 (1996). 10.1063/1.472823
68. J. P. Perdew, in Electronic Structure of Solids, edited by, P. Ziesche, and, H. Eschrig, (Akademie, Berlin, 1991), p. 11.
69. A. Lembarki and H. Chermette, Phys. Rev. A 1050-2947 50, 5328 (1994). 10.1103/PhysRevA.50.5328
70. S. Fux, K. Kiewisch, C. R. Jacob, J. Neugebauer, and M. Reiher, Chem. Phys. Lett. 0009-2614 461, 353 (2008). 10.1016/j.cplett.2008.07.038
71. L. A. Thomas, Proc. Cambridge Philos. Soc. 0068-6735 23, 542 (1927). 10.1017/S0305004100011683
72. E. Fermi, Z. Phys. 0044-3328 48, 73 (1928). 10.1007/BF01351576
73. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 0263-7855 14, 33 (1996). 10.1016/0263-7855(96)00018-5 (Pubitemid 26152973)
74. G. Schaftenaar and J. H. Noordik, J. Comput.-Aided Mol. Des. 0920-654X 14, 123 (2000). 10.1023/A:1008193805436 (Pubitemid 30110670)
75. T. A. Wesolowski, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczynski, (World Scientific, Singapore, 2006), Vol. 10, pp. 1-82.
76. K. Kiewisch, G. Eickerling, M. Reiher, and J. Neugebauer, J. Chem. Phys. 0021-9606 128, 044114 (2008). 10.1063/1.2822966 (Pubitemid 351191594)
77. E. V. Stefanovich and T. N. Truong, J. Chem. Phys. 0021-9606 104, 2946 (1996). 10.1063/1.471115
78. C. R. Jacob, S. M. Beyhan, and L. Visscher, J. Chem. Phys. 0021-9606 126, 234116 (2007). 10.1063/1.2743013 (Pubitemid 47141475)
79. D. García-Aldea and J. E. Alvarellos, J. Chem. Phys. 0021-9606 129, 074103 (2008). 10.1063/1.2968612
80. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, and P. J. Stephens, J. Phys. Chem. A 1089-5639 104, 1039 (2000). 10.1021/jp993424s
81. K. Ruud and T. Helgaker, Chem. Phys. Lett. 0009-2614 352, 533 (2002). 10.1016/S0009-2614(01)01492-0
82. M. Krykunov and J. Autschbach, J. Chem. Phys. 0021-9606 123, 114103 (2005). 10.1063/1.2032428 (Pubitemid 41377054)
83. M. Krykunov and J. Autschbach, J. Chem. Phys. 0021-9606 125, 034102 (2006). 10.1063/1.2210474 (Pubitemid 44107126)
84. S. Luber and M. Reiher, Chem. Phys. 0301-0104 346, 212 (2008). 10.1016/j.chemphys.2008.01.046
85. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 0021-9606 119, 2943 (2003). 10.1063/1.1590951
86. D. Tozer, J. Chem. Phys. 0021-9606 119, 12697 (2003). 10.1063/1.1633756
87. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 0002-7863 126, 4007 (2004). 10.1021/ja039556n (Pubitemid 38391893)
88. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 0021-9606 120, 8425 (2004). 10.1063/1.1688752
89. O. Gritsenko and E. J. Baerends, J. Chem. Phys. 0021-9606 121, 655 (2004). 10.1063/1.1759320
90. J. Neugebauer, O. Gritsenko, and E. J. Baerends, J. Chem. Phys. 0021-9606 124, 214102 (2006). 10.1063/1.2197829 (Pubitemid 43877795)
91. J. Neugebauer, in Recent Advances in Orbital-Free Density Functional Theory, edited by, T. A. Wesolowski, and, Y. A. Wang, (World Scientific, Singapore, to appear).