Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra

Journal of Chemical Physics

Volumn 136, Issue 6, 2012, Pages

  Knippenberg, S ^a,f   Rehn, D R ^b   Wormit, M ^c   Starcke, J H ^a   Rusakova, I L ^d   Trofimov, A B ^e   Dreuw, A ^b  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c MASSEY UNIVERSITY   (New Zealand)

^d A E FAVORSKY IRKUTSK INSTITUTE OF CHEMISTRY   (Russian Federation)

^e IRKUTSK STATE UNIVERSITY   (Russian Federation)

^f UNIVERSITY OF MONS   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL SCHEMES; COUPLED CLUSTERS; DOUBLE EXCITATIONS; EXPERIMENTAL DATA; INTERMEDIATE STATE REPRESENTATIONS; LOW-LYING EXCITED STATE; MOLECULAR RESPONSE; NON-LINEAR RESPONSE; PROMINENT FEATURES; PROPAGATOR APPROACH; SECOND ORDERS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TWO-PHOTON ABSORPTION SPECTRUM; TWO-PHOTON ABSORPTIONS;

ALGEBRA; ETHYLENE; LUMINESCENCE OF ORGANIC SOLIDS; POLARIZATION; TWO PHOTON PROCESSES;

LIGHT ABSORPTION;

EID: 84857351679     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3682324     Document Type: Conference Paper

References (126)

1. Y. R. Shen, The Principles of Nonlinear Optics (Wiley, New York, 1984).
2. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, Oxford, 1995).
3. G. S. He, L.-S. Tan, Q. Zheng, and P. N. Prasad, Chem. Rev. 108 (4), 1245 (2008). 10.1021/cr050054x (Pubitemid 351638815)
4. A. D. McLachlan and M. A. Ball, Rev. Mod. Phys. 36, 844 (1964); 10.1103/RevModPhys.36.844
5. P. L. Altick and A. E. Glassgold, Phys. Rev. 133, A632 (1964); 10.1103/PhysRev.133.A632
6. A. Dalgarno and G. A. Victor, Proc. R. Soc. London A291, 291 (1966). 10.1098/rspa.1966.0096
7. R. Moccia and A. Rizzo, J. Phys. B 18, 3319 (1985); 10.1088/0022-3700/18/ 16/017
8. P. Macak, Y. Luo, P. Norman, and H. gren, J. Chem. Phys. 113, 7055 (2000); 10.1063/1.1313559 (Pubitemid 32021202)
9. C.-K. Wang, P. Macak, Y. Luo, and H. gren, J. Chem. Phys. 114, 9813 (2001); 10.1063/1.1371258 (Pubitemid 32585983)
10. P. Norman, P. Cronstrand, and J. Ericsson, Chem. Phys. 285, 207 (2002); 10.1016/S0301-0104(02)00805-4
11. T. D. Poulsen, P. K. Frederiksen, M. Jrgensen, K. V. Mikkelsen, and P. R. Ogilby, J. Phys. Chem. A 105, 11488 (2001); 10.1021/jp011974w (Pubitemid 35381724)
12. P. K. Frederiksen, S. P. McIlroy, C. B. Nielsen, L. Nikolajsen, E. Skovsen, M. Jrgensen, K. V. Mikkelsen, and P. R. Ogilby, J. Am. Chem. Soc. 127, 255 (2005). 10.1021/ja0452020 (Pubitemid 40103568)
13. O. Christiansen, S. Coriani, J. Gauss, C. Hättig, P. Jrgensen, F. Pawowski, and A. Rizzo, Accurate nonlinear optical properties for small molecules: Methods and results., in Non-Linear Optical Properties of Matter, edited by, M. G. Papadopoulos, A. J. Sadlej, and, J. Leszczynski, (Springer, Netherlands, 2006), Vol. 1, p. 51.
14. E. Dalgaard and H. J. Monkhorst, Phys. Rev. A. 28, 1217 (1983); 10.1103/PhysRevA.28.1217
15. H. Koch and P. Jrgensen, J. Chem. Phys. 93, 3333 (1990); 10.1063/1.458814
16. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). 10.1063/1.464746
17. O. Christiansen, H. Koch, and P. Jrgensen, Chem. Phys. Lett. 243, 409 (1995). 10.1016/0009-2614(95)00841-Q
18. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
19. H. Koch, O. Christiansen, P. Jrgensen, A. Sanchez de Mers, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997); 10.1063/1.473322
20. O. Christiansen, H. Koch, and P. Jrgensen, J. Chem. Phys. 103, 7429 (1995). 10.1063/1.470315
21. C. Hättig, O. Christiansen, and P. Jrgensen, J. Chem. Phys. 108, 8331 (1998); 10.1063/1.476261
22. C. Hättig, O. Christiansen, and P. Jrgensen, J. Chem. Phys. 108, 8355 (1998); 10.1063/1.476262
23. C. Hättig and P. Jrgensen, J. Chem. Phys. 109, 9219 (1998). 10.1063/1.477581 (Pubitemid 128672503)
24. M. J. Paterson, O. Christiansen, F. Pawlowski, P. Jrgensen, C. Hättig, T. Helgaker, and P. Saek, J. Chem. Phys. 124, 054322 (2006). 10.1063/1.2163874 (Pubitemid 43202700)
25. C. L. Thomsen, D. Madsen, S. R. Keiding, J. Thgersen, and O. Christiansen, J. Chem. Phys. 110, 3453 (1999); 10.1063/1.478212
26. C. B. Nielsen, S. Rettrup, and S. P. A. Sauer, J. Chem. Phys. 124, 114108 (2006); 10.1063/1.2176606
27. M. J. Paterson, J. Kongsted, O. Christiansen, K. V. Mikkelsen, and C. B. Nielsen, J. Chem. Phys. 125, 184501 (2006); 10.1063/1.2363997 (Pubitemid 44749484)
28. J. Arnbjerg, A. Jimenez-Banzo, M. J. Paterson, S. Nonell, J. I. Borrell, O. Christiansen, and P. R. Ogilby, J. Am. Chem. Soc. 129, 5188 (2007); 10.1021/ja0688777 (Pubitemid 46651397)
29. J. Arnbjerg, M. J. Paterson, C. B. Nielsen, M. Jrgensen, O. Christiansen, and P. R. Ogilby, J. Phys. Chem. A 111, 5756 (2007); 10.1021/jp071197l (Pubitemid 47166779)
30. K. Sneskov, T. Schwabe, J. Kongsted, and O. Christiansen, J. Chem. Phys. 134, 104108 (2011). 10.1063/1.3560034
31. J. Olsen and P. Jrgensen, Time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions., in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), Vol. 2, Chap. 13, p. 857.
32. Y. Luo, H. gren, O. Vahtras, and P. Jrgensen, Chem. Phys. Lett. 204, 587 (1993); 10.1016/0009-2614(93)89209-Z
33. H. Hettema, H. J. A. Jensen, P. Jrgensen, and J. Olsen, J. Chem. Phys. 97, 1174 (1992); 10.1063/1.463245
34. D. Sundholm, A. Rizzo, and P. Jrgensen, J. Chem. Phys. 101, 4931 (1994); 10.1063/1.467415
35. D. Sundholm, J. Olsen, and P. Jrgensen, J. Chem. Phys. 102, 4143 (1995); 10.1063/1.468542
36. J. Stlring, A. Bernhardsson, and Pe.-. Malmqvist, J. Chem. Phys. 117, 1010 (2002). 10.1063/1.1485724
37. M. E. Casida, Time-dependent density functional response theory for molecules., in Recent Advances in Density Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Part I, p. 155.
38. A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009 (2005). 10.1021/cr0505627 (Pubitemid 41741652)
39. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1995); 10.1063/1.469994
40. A. J. Cohen, N. C. Handy, and D. J. Tozer, Chem. Phys. Lett. 303, 391 (1999); 10.1016/S0009-2614(99)00248-1
41. P. Saek, O. Vahtras, T. Helgaker, and H. gren, J. Chem. Phys. 117, 9630 (2002). 10.1063/1.1516805
42. P. Saek, O. Vahtras, J. Guo, Y. Luo, T. Helgaker, and H. gren, Chem. Phys. Lett. 374, 446 (2003). 10.1016/S0009-2614(03)00681-X (Pubitemid 36745718)
43. A. Masunov and S. Tretiak, J. Phys. Chem. B 108, 899 (2004); 10.1021/jp036513k
44. L. Frediani, Z. Rinkevicius, and H. gren, J. Chem. Phys. 122, 244104 (2005); 10.1063/1.1944727 (Pubitemid 41012618)
45. P. N. Day, K. A. Nguyen, and R. Pachter, J. Chem. Phys. 125, 094103 (2006); 10.1063/1.2338031 (Pubitemid 44370699)
46. A. Baev, P. Saek, F. Gelmukhanov, and H. gren, J. Phys. Chem. B 110, 5379 (2006). 10.1021/jp0566663
47. A. L. Fetter and J. D. Walecka, Quantum Theory of Many-Particle Systems (McGraw-Hill, New York, 1971).
48. E. S. Nielsen, P. Jrgensen, and J. Oddershede, J. Chem. Phys. 73, 6238 (1980); 10.1063/1.440119
49. J. Oddershede, P. Jrgensen, and D. L. Yeager, Comput. Phys. Rep. 2, 33 (1984); 10.1016/0167-7977(84)90003-0
50. M. J. Packer, E. K. Dalskov, T. Enevoldsen, H. J. Aa. Jensen, and J. Oddershede, J. Chem. Phys. 105, 5886 (1996); 10.1063/1.472430
51. E. K. Dalskov and S. P. A. Sauer, J. Phys. Chem. A 102, 5269 (1998); 10.1021/jp980436p
52. K. L. Bak, H. Koch, J. Oddershede, O. Christiansen, and S. P. A. Sauer, J. Chem. Phys. 112, 4173 (2000). 10.1063/1.480963
53. J. Oddershede, Adv. Quantum Chem. 11, 275 (1979); 10.1016/S0065-3276(08) 60240-3
54. J. Oddershede, Propagator methods., in Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry, edited by, K. P. Lawley, (Wiley, Hoboken, NJ, 2007), Part 2, Vol. 69, p. 201;
55. J. Linderberg and Y. hrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley, Hoboken, NJ, 2004).
56. J. Olsen, P. Jrgensen, T. Helgaker, and J. Oddershede, J. Phys. Chem. A 109, 11618 (2005). 10.1021/jp054207w (Pubitemid 43081392)
57. A. B. Tromov, I. L. Krivdina, J. Weller, and J. Schirmer, Chem. Phys. 329, 1 (2006). 10.1016/j.chemphys.2006.07.015
58. J. Schirmer, Phys. Rev. A 26, 2395 (1982). 10.1103/PhysRevA.26.2395
59. I. L. Rusakova, Ph.D. dissertation, Irkutsk State University, Irkutsk, 2009.
60. I. L. Rusakova and A. B. Trofimov, Algebraic-diagrammatic construction and intermediate state representation propagator approach to molecular response properties. (unpublished).
61. J. Schirmer, Phys. Rev. A 43, 4647 (1991); 10.1103/PhysRevA.43.4647
62. F. Mertins and J. Schirmer, Phys. Rev. A 53, 2140 (1996). 10.1103/PhysRevA.53.2140
63. J. Schirmer and A. B. Trofimov, J. Chem. Phys. 120, 11449 (2004). 10.1063/1.1752875
64. A. D. Dutoi, L. S. Cederbaum, M. Wormit, J. H. Starcke, and A. Dreuw, J. Chem. Phys. 132, 144302 (2010). 10.1063/1.3353161
65. H.-D. Meyer and S. Pal, J. Chem. Phys. 91, 6195 (1989). 10.1063/1.457438
66. W. Bartkowiak and R. Zaleny, SOS methods in calculations of electronic NLO properties., in Non-Linear Optical Properties of Matter, edited by, M. G. Papadopoulos, A. J. Sadlej, and, J. Leszczynski, (Springer, New York, 2006), Vol. 1, p. 129.
67. F. Meyers, S. R. Marder, B. M. Pierce, and J.-L. Brédas, J. Am. Chem. Soc. 116, 10703 (1994); 10.1021/ja00102a040
68. E. Zojer, D. Beljonne, T. Kogej, H. Vogel, S. R. Marder, J. W. Perry, and J.-L. Brédas, J. Chem. Phys. 116, 3646 (2002); 10.1063/1.1445118 (Pubitemid 34923804)
69. P. Cronstrand, Y. Luo, and H. gren, Chem. Phys. Lett. 352, 262 (2002); 10.1016/S0009-2614(01)01454-3
70. T. Kogej, D. Beljonne, F. Meyers, J. W. Perry, S. R. Marder, and J.-L. Brédas, Chem. Phys. Lett. 298, 1 (1998). 10.1016/S0009-2614(98)01196-8
71. A. B. Trofimov and J. Schirmer, J. Phys. B 28, 2299 (1995). 10.1088/0953-4075/28/12/003
72. A. B. Trofimov, G. Stelter, and J. Schirmer, J. Chem. Phys. 111, 9982 (1999). 10.1063/1.480352
73. A. B. Trofimov, G. Stelter, and J. Schirmer, J. Chem. Phys. 117, 6402 (2002). 10.1063/1.1504708 (Pubitemid 35337884)
74. J. H. Starcke, M. Wormit, and A. Dreuw, J. Chem. Phys. 130, 024104 (2009). 10.1063/1.3048877
75. A. B. Trofimov and J. Schirmer, Chem. Phys. 214, 153 (1997); 10.1016/S0301-0104(96)00303-5 (Pubitemid 127014298)
76. A. B. Trofimov and J. Schirmer, Chem. Phys. 224, 175 (1997); 10.1016/S0301-0104(97)00256-5 (Pubitemid 128013949)
77. O. Plekan, V. Feyer, R. Richter, M. Coreno, M. de Simone, K. C. Prince, A. B. Trofimov, E. V. Gromov, I. L. Zaytseva, and J. Schirmer, Chem. Phys. 347, 360 (2008); 10.1016/j.chemphys.2007.09.021
78. S. Yamazaki, A. L. Sobolewski, and W. Domcke, Phys. Chem. Chem. Phys. 11, 10165 (2009); 10.1039/b913131k
79. P. G. Szalay, A. J. A. Aquino, M. Barbatti, and H. Lischka, Chem. Phys. 380, 9 (2011). 10.1016/j.chemphys.2010.08.013
80. J. H. Starcke, M. Wormit, J. Schirmer, and A. Dreuw, Chem. Phys. 329, 39 (2006); 10.1016/j.chemphys.2006.07.020
81. J. H. Starcke, M. Wormit, and A. Dreuw, J. Chem. Phys. 131, 144311 (2009). 10.1063/1.3246350
82. J. Schirmer and F. Mertins, Int. J. Quantum Chem. 58, 329 (1996). 10.1002/(SICI)1097-461X(1996)58:4329::AID-QUA23.0.CO;2-#
83. J. Schirmer and F. Mertins, Theor. Chim. Acta 125, 145 (2010). 10.1007/s00214-009-0597-x
84. C. Hättig, Adv. Quantum Chem. 50, 37 (2005); 10.1016/S0065-3276(05) 50003-0 (Pubitemid 43574811)
85. A. Hellweg, S. A. Grün, and C. Hättig, Phys. Chem. Chem. Phys. 10, 4119 (2008); 10.1039/b803727b
86. N. O. C. Winter and C. Hättig, J. Chem. Phys. 134, 184101 (2011). 10.1063/1.3584177
87. C. Mller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
88. P. Cronstrand, Y. Luo, and H. gren, Adv. Quantum Chem. 50, 1 (2005) 10.1016/S0065-3276(05)50001-7 (Pubitemid 43574801)
89. P. R. Monson and W. M. McClain, J. Chem. Phys. 53, 29 (1970). 10.1063/1.1673778
90. B. N. Parlett, The Symmetric Eigenvalue Problem (Prentice-Hall, Englewood Cliffs, NJ, 1980);
91. Y. Saad, Numerical Methods for Large Eigenvalue Problems (Manchester University Press, Manchester, 1992);
92. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Birkhäuser, Boston, 1985).
93. E. R. Davidson, J. Comput. Phys. 17, 87 (1975); 10.1016/0021-9991(75) 90065-0
94. D. S. Watkins, Fundamentals of Matrix Computations, 2nd ed. (Wiley, New York, 2002).
95. A. B. Trofimov, I. L. Rusakova (Krivdina), G. Stelter, and J. Schirmer, Polarization propagator ADCISR code, Irkutsk State University, Irkutsk Institute of Chemistry SB RAS, Heidelberg University, 1991-2011.
96. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery Jr., J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
97. DALTON, a molecular electronic structure program, Release 2.0, 2005; see http://www.kjemi.uio.no/software/dalton/dalton.html.
98. M. Wormit, J. H. Starcke, S. Knippenberg, and A. Dreuw, Q-Chem polarization propagator ADCISR code, Heidelberg University, 2011.
99. 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
100. H. Larsen, K. Hald, J. Olsen, and P. Jrgensen, J. Chem. Phys. 115, 3015 (2001). 10.1063/1.1386415 (Pubitemid 32796742)
101. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989); 10.1063/1.456153
102. D. E. Woon and T. H. Dunning, J. Chem. Phys. 100, 2975 (1994). 10.1063/1.466439
103. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
104. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); 10.1063/1.464913
105. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
106. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991). 10.1007/BF01127101
107. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972); 10.1063/1.1677527
108. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. von R. Schleyer, J. Comput. Chem. 4, 294 (1983); 10.1002/jcc.540040303
109. J. S. Binkley, J. A. Pople, and W. Hehre, J. Am. Chem. Soc. 102, 939 (1980). 10.1021/ja00523a008
110. DALTON2011, a molecular electronic structure program, 2011; see http://www.daltonprogram.org.
111. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
112. M. Guillaume, K. Ruud, A. Rizzo, S. Monti, Z. Lin, and X. Xu, J. Phys. Chem. B 114, 6500 (2010). 10.1021/jp1004659
113. J. Schirmer and A. Thiel, J. Chem. Phys. 115, 10621 (2001). 10.1063/1.1418437 (Pubitemid 34061266)
114. J. Schirmer and G. Angonoa, J. Chem. Phys. 91, 1754 (1989). 10.1063/1.457081
115. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977). 10.1002/SERIES2007
116. E. R. Davidson and L. E. McMurchie, Ab initio calculations of excited-state potential surfaces of polyatomic molecules., in Excited States, edited by, E. C. Lim, (Academic, New York, 1982), Vol. 5, p. 2.
117. M. Hilbert, A. Wehling, E. Schlodder, and P. J. Walla, J. Phys. Chem. B 108, 13022 (2004). 10.1021/jp048576o
118. A. Wehling and P. J. Walla, J. Phys. Chem. B 109, 24510 (2005). 10.1021/jp053890j (Pubitemid 43063700)
119. M. Wormit, P. H. P. Harbach, J. M. Mewes, S. Amarie, J. Wachtveitl, and A. Dreuw, BBA Bioenerg. 1787, 738 (2009). 10.1016/j.bbabio.2009.01.021
120. R. L. Christensen, M. G. I. Galinato, E. F. Chu, J. N. Howard, R. D. Broene, and H. A. Frank, J. Phys. Chem. A 112, 12629 (2008). 10.1021/jp8060202
121. P. Tavan and K. Schulten, J. Chem. Phys. 85, 6602 (1986). 10.1063/1.451442
122. M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 129, 104103 (2008). 10.1063/1.2973541
123. M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, and W. Thiel, J. Chem. Phys. 128, 134110 (2008). 10.1063/1.2889385 (Pubitemid 351506424)
124. C. M. Marian and N. Gilka, J. Chem. Theory Comput. 4, 1501 (2008). 10.1021/ct8001738
125. K. Nakayama, H. Nakano, and K. Hirao, Int. J. Quantum Chem. 66, 157 (1998). 10.1002/(SICI)1097-461X(1998)66:2157::AID-QUA73.0.CO;2-U
126. B. E. Kohler and V. Terpougov, J. Chem. Phys. 104, 9297 (1996). 10.1063/1.471675