Nonadiabatic coupling terms for the GVVPT2 variant of multireference perturbation theory

Chemical Physics

Volumn 401, Issue , 2012, Pages 88-94

  Khait, Yuriy G ^a   Theis, Daniel ^a   Hoffmann, Mark R ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

Author keywords

Ab initio electronic structure theory; Analytic derivatives; Multireference perturbation theory; Nonadiabatic coupling

Indexed keywords

EID: 84861833521     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.09.014     Document Type: Article

References (44)

1. V. Sidis Adv. Chem. Phys. 82 1992 73
2. S. Chapman Adv. Chem. Phys. 82 1992 423
3. S.E. Butler Phys. Rev. A 23 1981 1
4. R. Send, and F. Furche J. Chem. Phys. 132 2010 044107
5. A. Tajti, and P.G. Szalay J. Chem. Phys. 131 2009 124104
6. K.L. Bak, P. Jørgensen, H.J.A. Jensen, J. Olsen, and T. Helgaker J. Chem. Phys. 97 1992 7573
7. B.H. Lengsfield III, P. Saxe, and D.R. Yarkony J. Phys. Chem. 81 1984 4549
8. P. Saxe, B.H. Lengsfield III, and D.R. Yarkony Chem. Phys. Lett. 113 1985 159
9. D.R. Yarkony D.R. Yarkony, Modern Electronic Structure Theory, Part I 1995 World Scientific Singapore 642
10. R. Shepard, H. Lischka, P.G. Szalay, T. Kovar, and M. Ernzehof J. Chem. Phys. 96 1992 2085
11. H. Lischka, M. Dallos, P.G. Szalay, D.R. Yarkony, and R. Shepard J. Chem. Phys. 120 2004 7322
12. Y.G. Khait, D. Theis, and M.R. Hoffmann Mol. Phys. 108 2010 2703
13. K. Andersson, P.Å. Malmqvist, B.O. Roos, A.J. Sadlej, and K. Wolinski J. Chem. Phys. 94 1990 5483
14. K. Hirao Chem. Phys. Lett. 190 1992 374
15. H. Nakano J. Chem. Phys. 99 1993 7983
16. J. Finley, P.-A. Malmqvist, B.O. Roos, and L. Serrano-Andres Chem. Phys. Lett. 288 1998 299
17. U.S. Mahapatra, B. Datta, and D. Mukherjee J. Phys. Chem. 103 1999 1822
18. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu J. Chem. Phys. 114 2001 10252
19. Y.G. Khait, J. Song, and M.R. Hoffmann J. Chem. Phys. 117 2002 4133
20. Z. Rolik, Á. Szabados, and P.R. Surján J. Chem. Phys. 119 2003 1922
21. J.P. Malrieu, J.L. Heully, and A. Zaitsevskii Theor. Chim. Acta 90 1995 167
22. M.R. Hoffmann D.R. Yarkony, Modern Electronic Structure Theory 1995 World Scientific Singapore 116
23. K. Andersson, and B.O. Roos D.R. Yarkony, Modern Electronic Structure Theory 1995 World Scientific Singapore
24. S. Chattopadhyay, U. Sinha Mahaptra, P. Ghosh, D. Mukherjee, in: M.R. Hoffmann and K.G. Dyall (Eds.), Low-Lying Potential Energy Surfaces, ACS Books Symposium Series No. 28 (ACS, Washington D.C., 2002), p. 109, and references therein.
25. L.T. Redmon Phys. Rev. A. 25 1982 2453
26. R.E. Olson, E.J. Shipsey, and J.C. Browne J. Phys. B. 11 1978 699
27. G. Hirsch, P.J. Bruna, R.J. Buenker, and S.D. Peyerimhoff Chem. Phys. 45 1980 335
28. S. Adamson, A. Zaitsevskii, A. Dementev, and N.F. Stepanov J. Phys. II (France) 7 1997 393
29. H. Tao, B.G. Levine, and T.J. Martinez J. Phys. Chem. A. 113 2009 13656
30. C. Camacho, H.A. Witek, and S. Yamamoto J. Comp. Chem. 30 2009 468
31. D. Theis, Y.G. Khait, S. Pal, and M.R. Hoffmann Chem. Phys. Lett. 487 2010 116
32. T.U. Helgaker Int. J. Quantum Chem. 21 1982 939
33. T. Helgaker, and P. Jørgensen Adv. Quantum Chem. 19 1988 183
34. T. Helgaker, and P. Jørgensen J. Chem. Phys. 89 1988 1560
35. T. Helgaker, and P. Jørgensen Theor. Chim. Acta. 75 1989 111
36. H. Koch, H.J.A. Jensen, P. Jørgensen, T. Helgaker, G.E. Scuseria, and H.F. Schaefer III J. Chem. Phys. 92 1990 4924
37. D. Theis, Y.G. Khait, and M.R. Hoffmann J. Chem. Phys. 135 2011 044117
38. T. Helgaker, and J. Almlöf Int. J. Quantum Chem. 26 1984 275
39. Y.G. Khait, J. Song, and M.R. Hoffmann Int. J. Quantum Chem. 99 2004 210
40. W. Jiang, Y.G. Khait, and M.R. Hoffmann J. Phys. Chem. A 113 2009 4374
41. I. Shavitt H.F. Schaefer, Methods of Electronic Structure Theory vol. III 1977 Plenum Press New York 189
42. J. Olsen, K.L. Bak, K. Ruud, T. Helgaker, and P. Jørgensen Theor. Chim. Acta. 90 1995 421
43. Y.G. Khait, W. Jiang, and M.R. Hoffmann Int. J. Quantum Chem. 109 2009 1855
44. Y.G. Khait, and M.R. Hoffmann J. Chem. Phys. 108 1998 8317