Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory

Journal of Chemical Physics

Volumn 136, Issue 20, 2012, Pages

  Zoccante, Alberto ^a   Seidler, Peter ^a   Hansen, Mikkel Bo ^a   Christiansen, Ove ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; APPROXIMATE INCLUSION; COUPLING TERMS; ETHYLENE OXIDES; FOURTH ORDER; MOLLER-PLESSET PERTURBATION THEORIES; NEW MODEL; RESPONSE THEORY; TETRA-ATOMIC MOLECULES; VIBRATIONAL COUPLED CLUSTERS; VIBRATIONAL DEGREES OF FREEDOM; VIBRATIONAL ENERGIES;

COUPLINGS; MECHANICS; MOLECULES; NUMERICAL METHODS;

HAMILTONIANS;

EID: 84862572340     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4721626     Document Type: Article

References (48)

1. O. Christiansen, Phys. Chem. Chem. Phys. 9, 2942 (2007). 10.1039/b618764a
2. J. Bowman, T. Carrington, and H. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
3. J. Bowman, Acc. Chem. Res. 19, 202 (1986). 10.1021/ar00127a002
4. R. Gerber and M. Ratner, J. Phys. Chem. 92, 3252 (1988). 10.1021/j100322a037
5. M. Hansen, M. Sparta, P. Seidler, D. Toffoli, and O. Christiansen, J. Chem. Theory Comput. 6, 235 (2010). 10.1021/ct9004454
6. O. Christiansen, J. Chem. Phys. 120, 2149 (2004). 10.1063/1.1637579
7. P. Seidler and O. Christiansen, J. Chem. Phys. 126, 204101 (2007). 10.1063/1.2734970
8. P. Seidler and O. Christiansen, J. Chem. Phys. 131, 234109 (2009). 10.1063/1.3272796
9. P. Seidler, E. Matito, and O. Christiansen, J. Chem. Phys. 131, 034115 (2009). 10.1063/1.3158946
10. S. Heislbetz, F. Pfeiffer, and G. Rauhut, J. Chem. Phys. 134, 204108 (2011). 10.1063/1.3593714
11. K. Yagi, S. Hirata, and K. Hirao, Phys. Chem. Chem. Phys. 10, 1781 (2008). 10.1039/b719093j
12. N. Matsunaga, G. M. Chaban, and R. B. Gerber, J. Chem. Phys. 117, 3541 (2002). 10.1063/1.1494978
13. Y. Scribano and D. M. Benoit, Chem. Phys. Lett. 458, 384 (2008). 10.1016/j.cplett.2008.05.001
14. Recent Progress in Coupled Cluster Methods-Theory and Applications, vol. 11 of Challenges and Advances in Computational Chemistry and Physics, edited by, P. Carsky, J. Paldus, and, J. Pittner, (Springer, 2010).
15. P. Jorgensen, T. Helgaker, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
16. O. Christiansen, J. Chem. Phys. 120, 2140 (2004). 10.1063/1.1637578
17. L. Norris, M. Ratner, A. Roitberg, and R. Gerber, J. Chem. Phys. 105, 11261 (1996). 10.1063/1.472922
18. O. Christiansen, J. Chem. Phys. 119, 5773 (2003). 10.1063/1.1601593
19. P. Seidler, M. Sparta, and O. Christiansen, J. Chem. Phys. 134, 054119 (2011). 10.1063/1.3536499
20. P. Seidler, M. B. Hansen, W. Györffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. 132, 164105 (2010). 10.1063/1.3391180
21. O. Christiansen, P. Jorgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1 (1998). 10.1002/(SICI)1097-461X(1998)68:11::AID-QUA1>3.0.CO;2-Z
22. M. Sparta, I. Hoyvik, D. Toffoli, and O. Christiansen, J. Phys. Chem. A 113, 8712 (2009). 10.1021/jp9035315
23. M. Sparta, D. Toffoli, and O. Christiansen, Theor. Chem. Acc. 123, 413 (2009). 10.1007/s00214-009-0532-1
24. A. Köhn, G. W. Richings, and D. P. Tew, J. Chem. Phys. 129, 201103 (2008). 10.1063/1.3028546
25. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618
26. G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009). 10.1063/1.3054300
27. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
28. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
29. K. Raghavachari, G. Trucks, J. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
30. M. Sparta, M. B. Hansen, E. Matito, D. Toffoli, and O. Christiansen, J. Chem. Theory Comput. 6, 3162 (2010). 10.1021/ct100229f
31. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
32. CFOUR, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, 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, K. Ruud, F. Schiffmann, S. Stopkowicz, A. Tajti, J. Vàzquez, 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. Jorgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
33. D. Toffoli, M. Sparta, and O. Christiansen, Mol. Phys. 109, 673 (2011). 10.1080/00268976.2010.547522
34. D. Toffoli, J. Kongsted, and O. Christiansen, J. Chem. Phys. 127, 204106 (2007). 10.1063/1.2805085
35. J. Watson, Mol. Phys. 15, 479 (1968). 10.1080/00268976800101381
36. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
37. G. Rauhut and T. Hrenar, Chem. Phys. 346, 160 (2008). 10.1016/j.chemphys.2008.01.039
38. M. Winnewisser, J. Mol. Struct. 126, 41 (1985). 10.1016/0022-2860(85) 80103-4
39. J. H. Teles, G. Maier, B. Andes Hess, L. J. Schaad, M. Winnewisser, and B. P. Winnewisser, Chem. Ber. 122, 753 (1989). 10.1002/cber.19891220425
40. F. Pfeiffer and G. Rauhut, J. Phys. Chem. A 115, 11050 (2011). 10.1021/jp2064062
41. See supplementary material at http://dx.doi.org/10.1063/1.4721626 E-JCPSA6-136-028221 for the figures showing the errors for three-mode Hamiltonians; all the spectra.
42. W. Gyrffy, P. Seidler, and O. Christiansen, J. Chem. Phys. 131, 024108 (2009). 10.1063/1.3154382
43. T. Nakanaga, J. Chem. Phys. 74, 5384 (1981). 10.1063/1.440967
44. A. Schriver, J. Coanga, L. Schriver-Mazzuoli, and P. Ehrenfreund, Chem. Phys. 303, 13 (2004). 10.1016/j.chemphys.2004.04.023
45. R. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956). 10.1063/1.1742592
46. J. Bertie and S. Jacobs, J. Chem. Phys. 68, 97 (1978). 10.1063/1.435477
47. N. Cant and W. Armstead, Spectrochim. Acta, Part A 31, 839 (1975). 10.1016/0584-8539(75)80145-0
48. T. Nakanaga, J. Chem. Phys. 73, 5451 (1980). 10.1063/1.440089