On the coupling strength in potential energy surfaces for vibrational calculations

Chemical Physics Letters

Volumn 483, Issue 1-3, 2009, Pages 138-142

  Seidler, Peter ^a   Kaga, Tatsuya ^b   Yagi, Kiyoshi ^b,c   Christiansen, Ove ^a   Hirao, Kimihiko ^b,c  

^a Lundbeck Foundation Center for Theoretical Chemistry   (Denmark)

^b UNIVERSITY OF TOKYO   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; COUPLING STRENGTHS; ETHYLENE OXIDES; GRID-BASED; LOW-ORDER POLYNOMIALS; MODE COUPLING; MOLECULAR POTENTIAL ENERGIES; PERTURBATION THEORY; VIBRATIONAL CALCULATIONS; VIBRATIONAL WAVE FUNCTIONS;

COST REDUCTION; ETHYLENE; PERTURBATION TECHNIQUES; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE PHENOMENA; WAVE FUNCTIONS;

POTENTIAL ENERGY;

EID: 72049098447     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.10.018     Document Type: Article

References (41)

1. Bowman J.M., Carter S., and Huang X. Int. Rev. Phys. Chem. 22 (2003) 533
2. Christiansen O. Phys. Chem. Chem. Phys. 9 (2007) 2942
3. Hirata S., and Yagi K. Chem. Phys. Lett. 464 (2008) 123
4. Bowman J.M., Carrington T., and Meyer H. Mol. Phys. 106 (2008) 2145
5. Barone V. J. Chem. Phys. 122 (2004) 14108
6. Begue D., Gohaud N., Pouchan C., Cassam-Chenai P., and Lievin J. J. Chem. Phys. 127 (2007) 164115
7. Sibert III E.L. J. Chem. Phys. 88 (1998) 4278
8. Carter S., Culik S.J., and Bowman J.M. J. Chem. Phys. 107 (1997) 10458
9. Carter S., Shnider H.M., and Bowman J.M. J. Chem. Phys. 110 (1999) 8417
10. Burcl R., Carter S., and Handy N.C. Chem. Phys. Lett. 373 (2003) 357
11. Kongsted J., and Christiansen O. J. Chem. Phys. 125 (2006) 124108
12. Toffoli D., Kongsted J., and Christiansen O. J. Chem. Phys. 127 (2007) 204106
13. Matito E., Toffoli D., and Christiansen O. J. Chem. Phys. 130 (2009) 134104
14. Chaban G.M., Jung J.O., and Gerber R.B. J. Chem. Phys. 111 (1999) 1823
15. Rauhut G. J. Chem. Phys. 121 (2004) 9313
16. Maeda S., Watanabe Y., and Ohno K. Chem. Phys. Lett. 414 (2005) 265
17. Maeda S., Watanabe Y., and Ohno K. J. Chem. Phys. 128 (2008) 144111
18. Yagi K., Taketsugu T., Hirao K., and Gordon M.S. J. Chem. Phys. 113 (2000) 1005
19. Yagi K., Hirao K., Taketsugu T., Schmidt M.W., and Gordon M.S. J. Chem. Phys. 121 (2004) 1383
20. Yagi K., Hirata S., and Hirao K. Theor. Chem. Acc. 118 (2007) 681
21. Yagi K., Karasawa H., Hirata S., and Hirao K. ChemPhysChem 10 (2009) 1442
22. Sparta M., Toffoli D., and Christiansen O. Theor. Chem. Acc. 123 (2009) 413
23. Chaban G.M., Jung J.O., and Gerber R.B. J. Phys. Chem. A 104 (2000) 10035
24. Benoit D.M. J. Chem. Phys. 120 (2004) 562
25. Respondek I., and Beonit D.M. J. Chem. Phys. 131 (2009) 54109
26. Bounouar M., and Scheurer C. Chem. Phys. 323 (2006) 87
27. Benoit D.M. J. Chem. Phys. 125 (2006) 244110
28. Benoit D.M. J. Chem. Phys. 129 (2008) 234304
29. Pele L., and Gerber R.B. J. Chem. Phys. 128 (2008) 165105
30. Fujisaki H., Yagi K., Hirao K., and Straub J.E. Chem. Phys. Lett. 443 (2007) 6
31. Carbonniere P., Begue D., Dargelos A., and Pouchan C. Chem. Phys. 300 (2004) 41
32. MidasCpp: Molecular Interactions, Dynamics, and Simulations Chemistry Program Package in C++, Aarhus University, see .
33. Becke A.D. J. Chem. Phys. 98 (1993) 5648
34. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
35. Dalton, a molecular electronic structure program, release 2.0, 2005, see .
36. Yagi K., Hirata S., and Hirao K. Phys. Chem. Chem. Phys. 10 (2008) 1781
37. K. Yagi, Sindo, version 2.0, University of Tokyo, 2007.
38. Begue D., Elissalde S., Pere E., Iratcabal P., and Pouchan C. J. Phys. Chem. A 110 (2006) 7793
39. Rauhut G., and Hartke B. J. Chem. Phys. 131 (2009) 014108
40. Christiansen O. J. Chem. Phys. 120 (2004) 2149
41. Seidler P., Hansen M.B., and Christiansen O. J. Chem. Phys. 128 (2008) 154113