Accurate calculation of vibrational frequencies in excited states with the full EOM-CCSDT method

Journal of Molecular Structure: THEOCHEM

Volumn 768, Issue 1-3, 2006, Pages 103-109

  Musiał, Monika ^a,b   Kowalska, Katarzyna ^b   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

^b UNIVERSITY OF SILESIA   (Poland)

Author keywords

Adiabatic excitation energies; Connected triple excitations; Coupled cluster; Equation of motion; Equilibrium geometry; Vertical excitation energies; Vibrational frequency

Indexed keywords

EID: 33748561813     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.05.005     Document Type: Article

References (35)

1. Mukherjee D., and Mukherjee K. Chem. Phys. 39 (1979) 325
2. Sekino H., and Bartlett R.J. Inte. J. Quantum Chem. Symp. 18 (1984) 255
3. Geertsen J., Rittby M., and Bartlett R.J. Chem. Phys. Lett. 164 (1989) 57
4. Stanton J.F., and Bartlett R.J. J. Chem. Phys. 98 (1993) 7029
5. Watts J.D., and Bartlett R.J. Chem. Phys. Lett. 233 (1995) 81
6. Watts J.D., and Bartlett R.J. Chem. Phys. Lett. 258 (1996) 581
7. Watts J.D., and Bartlett R.J. J. Chem. Phys. 101 (1994) 3073
8. Monkhorst H.J. Int. J. Quantum Chem. Symp. 11 (1977) 421
9. Koch H., Aa Jensen H.J., Jørgensen P., and Helgaker T. J. Chem. Phys. 93 (1990) 3345
10. Christiansen O., Koch H., and Jørgensen P. J. Chem. Phys. 105 (1996) 1451
11. Christiansen O., Koch H., Jørgensen P., and Olsen J. Chem. Phys. Lett. 256 (1996) 185
12. Kowalski K., and Piecuch P. J. Chem. Phys. 115 (2001) 643
13. Kucharski S.A., Włoch M., Musiał M., and Bartlett R.J. J. Chem. Phys. 115 (2001) 8263
14. Musiał M., and Kucharski S.A. Struct. Chem. 15 (2004) 421
15. Musiał M., Kucharski S.A., and Bartlett R.J. Adv. Quantum Chem. 47 (2004) 209
16. Hirata S. J. Chem. Phys. 121 (2004) 51
17. Peterson K.A., Wilson A.K., Woon D.E., and Dunning Jr. T.H. Theor. Chim. Acta 97 (1997) 251
18. Kucharski S.A., Watts J.D., and Bartlett R.J. Chem. Phys. Lett. 302 (1999) 295
19. Musiał M., Kucharski S.A., and Bartlett R.J. J. Mol. Struct. (Theochem) 547 (2001) 269
20. Gdanitz R.J. Chem. Phys. Lett. 283 (1998) 253
21. Kucharski S.A., Kołaski M., and Bartlett R.J. J. Chem. Phys. 114 (2001) 692
22. Sattelmeyer K.W., Stanton J.F., Olsen J., and Gauss J. Chem. Phys. Lett. 347 (2001) 499
23. Larsen H., Olsen J., Jørgensen P., and Christiansen O. J. Chem. Phys. 113 (2000) 6677
24. Kallay M., and Gauss J. J. Chem. Phys. 121 (2004) 9257
25. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
26. Kendall Jr. R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796
27. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 103 (1995) 4572
28. Le Roy R.J. LEVEL 7.5. Chem. Phys. Res. Rep. (2002) CP-655
29. ACES II program is a product of the Quantum Theory Project, University of Florida Authors: J.F. Stanton, J. Gauss, J.D. Watts, M. Nooijen, N. Oliphant, S.A. Perera, P.G. Szalay, W.J. Lauderdale, S.A. Kucharski, S.R. Gwaltney, S. Beck, A. Balková, D.E. Bernholdt, K.-K. Baeck, H. Sekino, P. Rozyczko, C. Huber, R.J. Bartlett, Integral packages included are VMOL (J. Almlöf, P. Taylor); VPROPS (P.R. Taylor); A modified version of ABACUS integral derivative package (T.U. Helgaker, H.J. Aa. Jensen, J. Olsen, P. Jørgensen, P.R. Taylor).
30. Helgaker A., Helgaker T., Jørgensen P., Klopper W., Koch H., Olsen J., and Wilson A.K. Chem. Phys. Lett. 286 (1998) 243
31. Huber K.P., and Herzberg G. Constants of Diatomic Molecules (1979), Van Nostrand Reinhold, New York
32. Oddershede J., Gruner N.E., and Diercksen G.H.F. Chem. Phys. 97 (1985) 303
33. Nilsen E.S., Jørgensen P., and Oddershede J. J. Chem. Phys. 73 (1980) 6238
34. Witek H.A., Nakano H., and Hirao K. J. Comput. Chem. 24 (2003) 1390
35. Trofimov A.B., Stelter G., and Schirmer J. J. Chem. Phys. 117 (2002) 6402