Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

Journal of Chemical Physics

Volumn 126, Issue 15, 2007, Pages

  Nielsen, Christian B ^a,c   Christiansen, Ove ^b   Mikkelsen, Kurt V ^a   Kongsted, Jacob ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b AARHUS UNIVERSITY   (Denmark)

^c EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FORMALDEHYDE; GROUND STATE; MOLECULAR MECHANICS; RYDBERG STATES; WATER;

COUPLED-CLUSTER (CC) THEORY; FIRST-ORDER PROPERTIES; MOLECULAR PROPERTIES;

QUANTUM THEORY;

EID: 34247378247     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2711182     Document Type: Article

References (74)

1. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A 107, 2578 (2003).
2. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 118, 1620 (2003).
3. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 119, 10519 (2003).
4. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 120, 3787 (2004).
5. J. Kongsted, A. Osted, K. V. Mikkelsen, P.-O. Åstrand, and O. Christiansen, J. Chem. Phys. 121, 8435 (2004).
6. A. Osted, J. Kongsted, K. V. Mikkelsen, P.-O. Åstrand, and O. Christiansen, J. Chem. Phys. 124, 124503 (2006).
7. J. Noell and K. Morokuma, Chem. Phys. Lett. 36, 465 (1975).
8. A. Warshel and M. Levit, J. Mol. Biol. 103, 227 (1976).
9. J. Gao and X. Xia, Science 258, 631 (1992).
10. M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
11. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
12. J. Gao and M. Freindorf, J. Phys. Chem. A 101, 3182 (1997).
13. M. E. Martín, M. L. Sánchez, F. J. O. del Valle, and M. A. Aguilar, J. Chem. Phys. 113, 6308 (2000).
14. Q. Cui and M. Karplus, J. Chem. Phys. 112, 1133 (2000).
15. Q. Cui and M. Karplus, J. Phys. Chem. B 104, 3721 (2000).
16. I. P. Mercer, I. R. Gould, and D. R. Klug, J. Phys. Chem. B 103, 7720 (1999).
17. R. C. Walker, M. M. de Souza, I. P. Mercer, I. R. Gould, and D. R. Klug, J. Phys. Chem. B 106, 11658 (2002).
18. I. P. Mercer, I. R. Gould, and D. R. Klug, Faraday Discuss. 108, 51 (1997).
19. M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
20. V. Luzhkov and A. Warshel, J. Am. Chem. Soc. 113, 4491 (1991).
21. A. Warshel, J. Phys. Chem. 83, 1640 (1979).
22. M. A. Thompson and G. K. Schenter, J. Phys. Chem. 99, 6374 (1995).
23. J. Gao and K. Byun, Theor. Chem. Ace. 96, 151 (1997).
24. A. Warshel and Z. T. Chu, J. Phys. Chem. B 105, 9857 (2001).
25. K. Coutinho and S. Canuto, J. Chem. Phys. 113, 9132 (2000).
26. S. Canuto and K. Coutinho, Int. J. Quantum Chem. 77, 192 (2000).
27. K. Coutinho, N. Saavedra, A. Serrano, and S. Canuto, J. Mol. Struct. THEOCHEM 539, 171 (2001).
28. K. O. Sylvester-Hvid, K. V. Mikkelsen, T. M. Nymand, and P.-O. Åstrand, J. Phys. Chem. A 109, 905 (2005).
29. P. L. Silvestrelli and M. Parinello, Phys. Rev. Lett. 82, 3308 (1999).
30. T. D. Poulsen, J. Kongsted, A. Osted, and P. R. Ogilby, and K. V. Mikkelsen, J. Chem. Phys. 115, 2393 (2001).
31. K. Aidas, J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A 109, 8001 (2005).
32. M. J. Paterson, J. Kongsted, O. Christiansen, K. V. Mikkelsen, and C. B. Nielsen, J. Chem. Phys. 125, 184501 (2006).
33. L. Jensen, P. Th. van Duijnen, and J. G. Snijders, J. Chem. Phys. 118, 514 (2003).
34. L. Jensen, P. Th. van Duijnen, and J. G. Snijders, J. Chem. Phys. 119, 3800 (2003).
35. L. Jensen, P. Th. van Duijnen, and J. G. Snijders, J. Chem. Phys. 119, 12998 (2003).
36. K. D. Belfield, Y. Liu, R. A. Negres, M. Fan, G. Pan, D. J. Hagan, and F. E. Hernandez, Chem. Mater. 14, 3663 (2002).
37. W. Denk, J. H. Strickler, and W. W. Webb, Science 248, 73 (1990).
38. R. M. Williams, D. W. Piston, and W. W. Webb, FASEB J. 8, 804 (1994).
39. G. S. He, P. P. Markowicz, T. C. Lin, and P. N. Prasad, Nature 415, 767 (2002).
40. B. A. Reinhardt, L. L. Brott, S. J. Clarson, A. G. Dillard, J. C. Bhatt, R. Kannan, L. X. Yuan, G. S. He, and P. N. Prasad, Chem. Mater. 10, 1863 (1998).
41. T. Watanabe, M. Akiyama, K. Totani, S. M. Kuebler, F. Stellacci, W. Wenseleers, K. Braun, S. R. Marder, and J. W. Perry, Adv. Funct. Mater. 12, 611 (2002).
42. K. D. Belfield, X. Ren, D. J. Hagan, E. W. Van Stryland, V. Dubikovsky, and E. J. Miesak, Abstr. Pap. - Am. Chem. Soc. 218, U629 (1999).
43. B. H. Cumpston, S. P. Ananthavel, S. Barlow, D. L. Dyer, J. E. Ehrlich, L. L. Erskine, A. A. Heikal, S. M. Kuebler, I. Y. S. Lee, D. McCord-Maughon, J. Q. Qin, H. Röckel, M. Rumi, X. L. Wu, and J. W. Perry, Nature 398, 51 (1999).
44. G. S. He and P. N. Prasad, J. Opt. Soc. Am. B 15, 1078 (1998).
45. G. S. He, N. Cheng, P. N. Prasad, D. Liu, and S. H. Liu, J. Opt. Soc. Am. B 15, 1086 (1998).
46. U. Narang, C. F. Zhao, J. D. Bhawalkar, F. V. Bright, and P. N. Prasad, J. Phys. Chem. 100, 4521 (1996).
47. T. J. Dougherty, C. J. Gomer, B. W. Henderson, G. Jori, D. Kessel, M. Korbelik, J. Moan, and Q. Peng, J. Natl. Cancer Inst. 90, 889 (1998).
48. M. J. Paterson, O. Christiansen, F. Pawłowski, P. Jørgensen, C. Hättig, T. Helgaker, and P. Sałek, J. Chem. Phys. 124, 054322 (2006).
49. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
50. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005).
51. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 100, 1813 (2002).
52. P. Sałek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. 117, 9630 (2002).
53. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
54. B. Jansik, P. Salek, D. Jonsson, O. Vahtras, and H. Ågren, J. Chem. Phys. 122, 054107 (2005).
55. P. Cronstrand, B. Jansik, D. Jonsson, Y. Luo, and H. Ågren, J. Chem. Phys. 121, 9239 (2004).
56. DALTON, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html.
57. P. Atkins and J. de Paula, Physical Chemistry (Oxford University Press, New York, 2002).
58. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
59. A. Osted, J. Kongsted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 101, 2055 (2003).
60. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Chem. Phys. Lett. 364, 379 (2002).
61. C. A. Coulsen and D. Eisenberg, Proc. R. Soc. London, Ser. A 291, 445 (1966).
62. C. J. F. Bötcher, Theory of Electric Polarization, 2nd ed. (Elsevier, New York, 1973).
63. F. Kajzar and J. Messier, Phys. Rev. A 32, 2352 (1985).
64. I. Thormählen, J. Straub, and U. Grigull, J. Phys. Chem. Ref. Data 14, 933 (1985).
65. C. L. Thomsen, D. Madsen, S. R. Keiding, J. Thøgersen, and O. Christiansen, J. Chem. Phys. 110, 3453 (1999).
66. J. M. Heller, R. N. Hamn, R. D. Birkhoff, and L. R. Painter, J. Chem. Phys. 60, 3483 (1974).
67. R. B. Robin, Higher Excited States of Polyatomic Molecules, 3rd ed. (Academic, New York, 1985), Vol. III.
68. B. F. Levine and C. G. Bethea, J. Chem. Phys. 65, 2429 (1976).
69. J. Kongsted and O. Christiansen, J. Chem. Phys. 125, 124108 (2006).
70. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
71. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 9591 (2002).
72. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 109, 10657 (1998).
73. A. J. Cohen, N. C. Handy, and D. J. Tozer, Chem. Phys. Lett. 303, 391 (1999).
74. O. Christiansen, T. M. Nymand, and K. V. Mikkelsen, J. Chem. Phys. 113, 8101 (2000).