Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory

Journal of Chemical Physics

Volumn 139, Issue 15, 2013, Pages

  Jagau, Thomas C ^a   Gauss, Jürgen ^a   Ruud, Kenneth ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTIC EVALUATION; ANHARMONIC EFFECT; COUPLED-CLUSTER SINGLES AND DOUBLES; COUPLED-CLUSTER THEORY; ENERGY DERIVATIVES; HYPERPOLARIZABILITIES; NUMERICAL DIFFERENTIATION; VIBRATIONAL CORRECTIONS;

DIFFERENTIATION (CALCULUS); DIPOLE MOMENT;

NUMERICAL METHODS;

EID: 84903369159     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4824715     Document Type: Article

References (70)

1. J. Gauss, in Modern Methods and Algorithms of Quantum Chemistry, edited by, J. Grotendorst, (John von Neumann Institute for Computing, Jülich, 2000).
2. T. Helgaker, S. Coriani, P. Jørgensen, K. Kristensen, J. Olsen, and K. Ruud, Chem. Rev. 112, 543 (2012). 10.1021/cr2002239
3. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (Courier Dover Publications, 1955).
4. O. Christiansen, S. Coriani, J. Gauss, C. Hättig, P. Jørgensen, F. Pawłowski, and A. Rizzo, in Non-Linear Optical Properties of Matter, edited by, M. G. Papadopoulos, J. Leszczynski, and, A. Sadlej, (Springer, 2006).
5. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic Press, New York, 1972).
6. A. G. Császár, WIREs Comput. Mol. Sci. 2, 273 (2012). 10.1002/wcms.75
7. P. Piecuch and J. Paldus, J. Math. Chem. 21, 51 (1997). 10.1023/A:1019110116658
8. P. Pulay, J. Chem. Phys. 78, 5043 (1983). 10.1063/1.445372
9. P. Jørgensen and T. Helgaker, J. Chem. Phys. 89, 1560 (1988). 10.1063/1.455152
10. K. Kristensen, P. Jørgensen, A. J. Thorvaldsen, and T. Helgaker, J. Chem. Phys. 129, 214103 (2008). 10.1063/1.3023123
11. R. Bast, U. Ekström, B. Gao, T. Helgaker, K. Ruud, and A. J. Thorvaldsen, Phys. Chem. Chem. Phys. 13, 2627 (2011). 10.1039/c0cp01647k
12. K. K. Lange, E. I. Tellgren, M. R. Hoffmann, and T. Helgaker, Science 337, 327 (2012). 10.1126/science.1219703
13. J. Čížek, J. Chem. Phys. 45, 4256 (1966). 10.1063/1.1727484
14. J. Čížek, Adv. Chem. Phys. 14, 35 (1969). 10.1002/9780470143599.ch2
15. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, Cambridge, 2009).
16. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987). 10.1063/1.453655
17. T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991). 10.1063/1.460411
18. M. Kállay, J. Gauss, and P. G. Szalay, J. Chem. Phys. 119, 2991 (2003). 10.1063/1.1589003
19. H. Koch, H. J. Aa. Jensen, P. Jørgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, J. Chem. Phys. 92, 4924 (1990). 10.1063/1.457710
20. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997). 10.1016/S0009-2614(97)88036-0
21. M. Kállay and J. Gauss, J. Chem. Phys. 120, 6841 (2004). 10.1063/1.1668632
22. J. F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 19, 61 (2000). 10.1080/014423500229864
23. C. Hättig, O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 269, 428 (1997). 10.1016/S0009-2614(97)00311-4
24. J. Gauss, O. Christiansen, and J. F. Stanton, Chem. Phys. Lett. 296, 117 (1998). 10.1016/S0009-2614(98)01013-6
25. D. P. O'Neill, M. Kállay, and J. Gauss, J. Chem. Phys. 127, 134109 (2007). 10.1063/1.2770714
26. C. Hättig, O. Christiansen, and P. Jørgensen, Chem. Phys. Lett. 282, 139 (1998). 10.1016/S0009-2614(97)01227-X
27. S. Coriani, C. Hättig, P. Jørgensen, A. Halkier, and A. Rizzo, Chem. Phys. Lett. 281, 445 (1997). 10.1016/S0009-2614(97)01286-4
28. S. Coriani, P. Jørgensen, O. Christiansen, and J. Gauss, Chem. Phys. Lett. 330, 463 (2000). 10.1016/S0009-2614(00)01104-0
29. D. P. O'Neill, M. Kállay, and J. Gauss, Mol. Phys. 105, 2447 (2007). 10.1080/00268970701516412
30. C. E. Dykstra and P. G. Jasien, Chem. Phys. Lett. 109, 388 (1984). 10.1016/0009-2614(84)85607-9
31. H. Sekino and R. J. Bartlett, J. Chem. Phys. 85, 976 (1986). 10.1063/1.451255
32. M. J. Frisch, Y. Yamaguchi, J. F. Gaw, H. F. Schaefer, and J. S. Binkley, J. Chem. Phys. 84, 531 (1986). 10.1063/1.450121
33. O. Quinet and B. Champagne, J. Chem. Phys. 115, 6293 (2001). 10.1063/1.1398310
34. O. Quinet and B. Champagne, J. Chem. Phys. 117, 2481 (2002). 10.1063/1.1490596
35. O. Quinet, V. Liégeois, and B. Champagne, J. Chem. Theory Comput. 1, 444 (2005). 10.1021/ct049888y
36. V. Liégeois, K. Ruud, and B. Champagne, J. Chem. Phys. 127, 204105 (2007). 10.1063/1.2801986
37. C. Van Caillie and R. D. Amos, Phys. Chem. Chem. Phys. 2, 2123 (2000). 10.1039/a909807k
38. D. Rappoport and F. Furche, J. Chem. Phys. 126, 201104 (2007). 10.1063/1.2744026
39. A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, and S. Coriani, J. Chem. Phys. 129, 214108 (2008). 10.1063/1.2996351
40. S. Coriani, T. Kjærgaard, P. Jørgensen, K. Ruud, J. Huh, and R. Berger, J. Chem. Theory Comput. 6, 1028 (2010). 10.1021/ct900506c
41. U. Ekström, L. Visscher, R. Bast, A. J. Thorvaldsen, and K. Ruud, J. Chem. Theory Comput. 6, 1971 (2010). 10.1021/ct100117s
42. R. Moccia, Chem. Phys. Lett. 5, 260 (1970). 10.1016/0009-2614(70)85134-X
43. J. F. Gaw, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 81, 6395 (1984). 10.1063/1.447550
44. J. F. Gaw, Y. Yamaguchi, H. F. Schaefer, and N. C. Handy, J. Chem. Phys. 85, 5132 (1986). 10.1063/1.451707
45. J. F. Gaw, Y. Yamaguchi, R. B. Remington, Y. Osamura, and H. F. Schaefer, Chem. Phys. 109, 237 (1986). 10.1016/0301-0104(86)87055-0
46. S. M. Colwell, D. Jayatilaka, P. E. Maslen, R. D. Amos, and N. C. Handy, Int. J. Quantum Chem. 40, 179 (1991). 10.1002/qua.560400203
47. P. E. Maslen, D. Jayatilaka, S. M. Colwell, R. D. Amos, and N. C. Handy, J. Chem. Phys. 95, 7409 (1991). 10.1063/1.461367
48. D. Jayatilaka, P. E. Maslen, R. D. Amos, and N. C. Handy, Mol. Phys. 75, 271 (1992). 10.1080/00268979200100221
49. M. Ringholm, D. Jonsson, R. Bast, B. Gao, A. J. Thorvaldsen, U. Ekström, T. Helgaker, and K. Ruud, " Analytic cubic and quartic force fields using density-functional theory.," J. Chem. Phys. (submitted).
50. W. Schneider and W. Thiel, Chem. Phys. Lett. 157, 367 (1989). 10.1016/0009-2614(89)87263-X
51. J. F. Stanton, C. L. Lopreore, and J. Gauss, J. Chem. Phys. 108, 7190 (1998). 10.1063/1.476136
52. P. Pulay, J.-G. Lee, and J. E. Boggs, J. Chem. Phys. 79, 3382 (1983). 10.1063/1.446240
53. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
54. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
55. A. Willetts, N. C. Handy, W. H. Green, and D. Jayatilaka, J. Phys. Chem. 94, 5608 (1990). 10.1021/j100377a038
56. T. A. Ruden and K. Ruud, in Calculation of NMR and EPR Parameters: Theory and Applications, edited by, M. Kaupp, M. Bühl, and, V. G. Malkin, (Wiley-VCH, Weinheim, 2004), p. 153.
57. T. Helgaker and P. Jørgensen, Adv. Quantum Chem. 19, 183 (1988). 10.1016/S0065-3276(08)60616-4
58. P. G. Szalay, Int. J. Quantum Chem. 55, 151 (1995). 10.1002/qua.560550210
59. N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984). 10.1063/1.447489
60. J. Rice and R. Amos, Chem. Phys. Lett. 122, 585 (1985). 10.1016/0009-2614(85)87275-4
61. J. Gerratt and I. M. Mills, J. Chem. Phys. 49, 1719 (1968). 10.1063/1.1670299
62. J. Gauss, K. Ruud, and M. Kállay, J. Chem. Phys. 127, 074101 (2007). 10.1063/1.2755664
63. CFOUR, a quantum-chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, and P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, L. A. Mück, D. P. O'Neill, D. R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J. D. Watts and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
64. B. Gao, A. J. Thorvaldsen, and K. Ruud, Int. J. Quantum Chem. 111, 858 (2011). 10.1002/qua.22886
65. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
66. M. Ringholm, D. Jonsson, and K. Ruud, " A general, recursive and open-ended response code.," J. Comput. Chem. (submitted).
67. A. A. Auer, J. Gauss, and J. F. Stanton, J. Chem. Phys. 118, 10407 (2003). 10.1063/1.1574314
68. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
69. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
70. 2 and revision of the sulfur nuclear magnetic shielding scale.," J. Chem. Phys. (submitted).