Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets

Chemical Physics

Volumn 370, Issue 1-3, 2010, Pages 70-77

  Thompson, Alexis L ^a   Punwong, Chutintorn ^a   Martínez, Todd J ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

Ab initio multiple spawning; Basis set; Frozen Gaussian approximation; Wavepacket dynamics

Indexed keywords

EID: 77953293208     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2010.03.020     Document Type: Article

References (59)

1. Makri N. Ann. Rev. Phys. Chem. 50 (1999) 167
2. Zhang S., and Pollak E. J. Chem. Phys. 121 (2004) 3384
3. Worth G.A., and Burghardt I. Chem. Phys. Lett. 368 (2003) 502
4. Ben-Nun M., and Martinez T.J. Adv. Chem. Phys. 121 (2002) 439
5. Sielk J., Von Horsten H.F., Kruger F., Schneider R., and Hartke B. Phys. Chem. Chem. Phys. 11 (2009) 463
6. Hartke B. Phys. Chem. Chem. Phys. 8 (2006) 3627
7. McCormack D.A. J. Chem. Phys. 124 (2006) 204101
8. Worth G.A., Robb M.A., and Burghardt I. Faraday Discuss. 127 (2004) 307
9. Lasorne B., Robb M.A., and Worth G.A. Phys. Chem. Chem. Phys. 9 (2007) 3210
10. Shalashilin D.V., and Child M.S. Chem. Phys. 304 (2004) 103
11. Ben-Nun M., and Martínez T.J. J. Chem. Phys. 108 (1998) 7244
12. Ben-Nun M., and Martínez T.J. J. Chem. Phys. 112 (2000) 6113
13. Worth G.A., Robb M.A., and Lasorne B. Mol. Phys. 106 (2008) 16
14. Beck M.H., Jackle A., Worth G.A., and Meyer H.-D. Phys. Rep. 324 (2000) 1
15. Meyer H.D., and Worth G.A. Theo. Chem. Acc. 109 (2003) 251
16. Raab A., Worth G.A., Meyer H.-D., and Cederbaum L.S. J. Chem. Phys. 110 (1999) 936
17. Wang H., Skinner D.E., and Thoss M. J. Chem. Phys. 125 (2006) 174502
18. Ben-Nun M., Quenneville J., and Martínez T.J. J. Phys. Chem. 104A (2000) 5161
19. Tatchen J., and Pollak E. J. Chem. Phys. 130 (2009) 041103
20. Shavitt I. Isr. J. Chem. 33 (1993) 357
21. Wilson S. In: Lawley K.P. (Ed). Ab Initio Methods in Quantum Chemistry vol. 1 (1987), John Wiley & Sons, Ltd., New York, NY 439
22. Heller E.J. J. Chem. Phys. 62 (1975) 1544
23. Heller E.J. J. Chem. Phys. 75 (1981) 2923
24. Child M.S., and Shalashilin D.V. J. Chem. Phys. 118 (2003) 2061
25. De Leon N., and Heller E.J. J. Chem. Phys. 78 (1983) 4005
26. Herman M.F. J. Chem. Phys. 85 (1986) 2069
27. Herman M.F., and Sergeev A. J. Chem. Phys. 126 (2007) 034104
28. Kluk E., Herman M.F., and Davis H.L. J. Phys. Chem. 84 (1986) 326
29. Sawada S., Heather R., Jackson B., and Metiu H. J. Chem. Phys. 83 (1985) 3009
30. Shalashilin D.V., and Child M.S. J. Chem. Phys. 121 (2004) 3563
31. Singer K., and Smith W. Mol. Phys. 57 (1986) 761
32. Shalashilin D.V., and Child M.S. J. Chem. Phys. 113 (2000) 10028
33. Shalashilin D.V., and Child M.S. J. Chem. Phys. 119 (2003) 1961
34. Shalashilin D.V., and Child M.S. J. Chem. Phys. 122 (2005) 224108
35. Shalashilin D.V., and Child M.S. J. Chem. Phys. 128 (2008) 054102
36. Shalashilin D.V., and Jackson B. Chem. Phys. Lett. 318 (2000) 305
37. Martínez T.J., Ben-Nun M., and Levine R.D. J. Phys. Chem. 100 (1996) 7884
38. Ben-Nun M., and Martinez T.J. Isr. J. Chem. 47 (2007) 75
39. Teller E. J. Phys. Chem. 41 (1937) 109
40. Yarkony D.R. Rev. Mod. Phys. 68 (1996) 985
41. Yarkony D.R. J. Phys. Chem. 105A (2001) 6277
42. Truhlar D.G., and Mead C.A. Phys. Rev. A 68 (2003) 032501
43. Quenneville J., and Martínez T.J. J. Phys. Chem. 107A (2003) 829
44. Hudock H.R., Levine B.G., Thompson A.L., Satzger H., Townsend D., Gador N., Ullrich S., Stolow A., and Martinez T.J. J. Phys. Chem. 111A (2007) 8500
45. Hudock H.R., and Martinez T.J. ChemPhysChem 9 (2008) 2486
46. Virshup A.M., Punwong C., Pogorelov T.V., Lindquist B., Ko C., and Martinez T.J. J. Phys. Chem. 113B (2009) 3280
47. Ko C., Virshup A.M., and Martinez T.J. Chem. Phys. Lett. 460 (2008) 272
48. Matthews J., and Walker R.L. Mathematical Methods of Physics (1990), W.A. Benjamin, New York
49. Levine B.G., Coe J.D., Virshup A.M., and Martinez T.J. Chem. Phys. 347 (2008) 3
50. Stewart J.J.P. MOPAC2000 (1999), Fujitsu Limited, Tokyo, Japan
51. Press W.H., Teukolsky S.A., Vetterling W.T., and Flannery B.P. Numerical Recipes in Fortran: The Art of Scientific Computing (1992), Cambridge University Press, New York, NY
52. Curtiss L.A., Raghavachari K., Trucks G.W., and Pople J.A. J. Chem. Phys. 94 (1991) 7221
53. R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P.J. Knowles, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schuetz, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, H.-J. Werner, MOLRPO, A Package of Ab Initio Programs Designed by H.-J. Werner, and P.J. Knowles, vol. 6, 2002.
54. Student, Biometrika 6 (1908) 1.
55. Farmanara P., Stert V., and Radloff W. Chem. Phys. Lett. 288 (1998) 518
56. Brown R.C., and Heller E.J. J. Chem. Phys. 75 (1981) 186
57. Efron B., and Tibshirani R. Stat. Sci. 1 (1986) 54
58. Toniolo A., Thompson A.L., and Martinez T.J. Chem. Phys. 304 (2004) 133
59. Ben-Nun M., Martínez T.J., and Levine R.D. J. Phys. Chem. 101A (1997) 7522