CONNECTED TRIPLE EXCITATIONS IN THE EQUATION-OF-MOTION COUPLED CLUSTER CALCULATIONS OF THE ENERGIES AND PROPERTIES OF EXCITED STATES: HCN MOLECULE*
Włoch Marta, Musiał Monika, Kucharski Stanisław A.
Institute of Chemistry University of Silesia, Szkolna 9, 40-006 Katowice, Poland
Received:
Rec. 1 December 2003
DOI: 10.12921/cmst.2003.09.01.163-172
OAI: oai:lib.psnc.pl:548
Abstract:
The recently developed equation-of-motion approach with full inclusion of the connected triple excitation [S. A. Kucharski, M. Włoch, M. Musiał, R. J. Bartlett, J. Chem. Phys., 115, 8263 (2001)] has been applied for the first time to calculate the adiabatic excitation energies. The two lowest excited states of the HCN molecule were studied and the equilibrium geometry and harmonic frequencies as well as the vertical excitation energies have been obtained and compared with the experimental data if the latter were available. The inclusion of the T3 operators improves the results by 0.10 to 0.25 eV depending on the basis set and the state considered.
References:
[1] J. Cizek, J. Chem. Phys., 45, 4256 (1966); Advan. Chem. Phys., 14, 15 (1969); J. Paldus, J. Cizek
and I. Shavitt, Phys. Rev., A5, 50 (1974).
[2] R. J. Bartlett, J. Phys. Chem., 93, 1697 (1989); R. J. Bartlett, in Modern Electronic Structure
Theory, Part 1, ed. D.R. Yarkony, (World Scientific Publishing Co., New York, 1995),
pp. 1047-1131; R. J. Bartlett and J. F. Stanton, in: Reviews in Computational Chemistry, Vol. 5,
eds. K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1994), pp. 65-169.
[3] G. D. Purvis III and R. J. Bartlett, J. Chem. Phys., 76, 1910 (1982).
[4] G. E. Scuseria, T. J. Lee, and H. F. Schaefer, Chem. Phys. Lett., 130, 236 (1986).
[5] Y. S. Lee, S. A. Kucharski and R. J. Bartlett, J. Chem. Phys., 81, 5906 (1984);
[6] J. Noga and R. J. Bartlett, J. Chem. Phys., 86, 7041 (1987); ibid. 89, 3401 (1988).
[7] G. Scuseria and H. F. Schaefer III, Chem. Phys. Lett., 152, 382 (1988).
[8] J. D. Watts and R. J. Bartlett, J. Chem. Phys., 93, 6104 (1989).
[9] S. A. Kucharski and R. J. Bartlett, J. Chem. Phys., 97, 4282 (1992).
[10] M.Musiał, S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett., 320, 542 (2000).
[11] M. Musiał, S. A. Kucharski and R. J. Bartlett, J.Chem. Phys., 116, 4382 (2002).
[12] J. Komasa, J. Rychlewski, Chem. Phys. Lett., 320, 549 (2000).
[13] W. Cencek, J. Rychlewski, Chem. Phys. Lett., 342, 185 (2001).
[14] J. Komasa, J. Rychlewski, Mol. Phys., 91, 909 (1997).
[15] J. Rychlewski, Adv. Quantum Chem., 31, 173 (1999).
[16] J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98, 7029 (1993); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett., 164, 57 (1989); D. C. Comeau and R. J. Bartlett, ibid. 207, 414
(1993).
[17] J. F. Stanton and J. Gauss, J. Chem. Phys., 100, 4695 (1994).
[18] J. D. Watts and R. J. Bartlett, Chem. Phys. Lett., 233, 81 (1995); 258, 581 (1996); J. Chem.
Phys., 101, 3073 (1994); J. D. Watts and R. J. Bartlett, Spectrochim. Acta, Part A 55, 495 (1999).
[19] M. Nooijen and R. J. Bartlett, J. Chem. Phys., 106, 6441 (1997).
[20] L. Meissner and R. J. Bartlett, J. Chem. Phys., 94, 6670 (1991).
[21] L. Meissner and R. J. Bartlett, J. Chem. Phys., 102, 7490 (1995).
[22] H. Monkhorst, Int. J. Quantum Chem. Symp., 11, 421 (1977).
[23] H. Koch, H. J. Aa Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys., 93, 3345 (1990).
[24] O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys., 105, 1451 (1996).
[25] O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett., 256, 185 (1996).
[26] K. Kowalski and P. Piecuch, J. Chem. Phys., 113, 8490 (2000).
[27] K. Kowalski and P. Piecuch, J. Chem. Phys., 115, 643 (2001).
[28] S. A. Kucharski, M. Włoch, M. Musiał, and R. J. Bartlett, J. Chem. Phys., 115, 8263 (2001).
[29] M. Musiał, S. A. Kucharski, and R. J. Bartlett, J. Mol. Struct.(Theochem), 547, 269 (2001).
[30] S. A. Kucharski, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett., 302, 295 (1999).
[31] S. A. Kucharski, M. Kołaski, and R. J. Bartlett, J. Chem. Phys., 114, 692 (2001).
[32] T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and
R. J. Harrison, ibid. 96, 6796 (1992); D. E. WoonandT. H. Dunning, Jr., ibid. 103, 4572 (1995).
[33] A. J. Sadlej, Collec. Czech. Chem. Commun., 53, 1995 (1988).
[34] K. Hirao and H. Nakatsuji, J. Comput. Phys., 45, 246 (1982).
[35] E. R. Davidson, J. Comput. Phys., 17, 87 (1975).
[36] A. Helgaker, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson,
Chem. Phys. Lett. 286, 243 (1998).
[37] G. Winnewisser, A. G. Makai, and D. R. Johnson, J. Mol. Spectrosc., 39, 149 (1971).
[38] W. Quapp, J. Mol. Spectrosc., 125, 122 (1987).
[39] G. Herzberg, and K. K. Innes, Can. J. Phys., 35, 842 (1957).
The recently developed equation-of-motion approach with full inclusion of the connected triple excitation [S. A. Kucharski, M. Włoch, M. Musiał, R. J. Bartlett, J. Chem. Phys., 115, 8263 (2001)] has been applied for the first time to calculate the adiabatic excitation energies. The two lowest excited states of the HCN molecule were studied and the equilibrium geometry and harmonic frequencies as well as the vertical excitation energies have been obtained and compared with the experimental data if the latter were available. The inclusion of the T3 operators improves the results by 0.10 to 0.25 eV depending on the basis set and the state considered.
[1] J. Cizek, J. Chem. Phys., 45, 4256 (1966); Advan. Chem. Phys., 14, 15 (1969); J. Paldus, J. Cizek
and I. Shavitt, Phys. Rev., A5, 50 (1974).
[2] R. J. Bartlett, J. Phys. Chem., 93, 1697 (1989); R. J. Bartlett, in Modern Electronic Structure
Theory, Part 1, ed. D.R. Yarkony, (World Scientific Publishing Co., New York, 1995),
pp. 1047-1131; R. J. Bartlett and J. F. Stanton, in: Reviews in Computational Chemistry, Vol. 5,
eds. K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1994), pp. 65-169.
[3] G. D. Purvis III and R. J. Bartlett, J. Chem. Phys., 76, 1910 (1982).
[4] G. E. Scuseria, T. J. Lee, and H. F. Schaefer, Chem. Phys. Lett., 130, 236 (1986).
[5] Y. S. Lee, S. A. Kucharski and R. J. Bartlett, J. Chem. Phys., 81, 5906 (1984);
[6] J. Noga and R. J. Bartlett, J. Chem. Phys., 86, 7041 (1987); ibid. 89, 3401 (1988).
[7] G. Scuseria and H. F. Schaefer III, Chem. Phys. Lett., 152, 382 (1988).
[8] J. D. Watts and R. J. Bartlett, J. Chem. Phys., 93, 6104 (1989).
[9] S. A. Kucharski and R. J. Bartlett, J. Chem. Phys., 97, 4282 (1992).
[10] M.Musiał, S. A. Kucharski and R. J. Bartlett, Chem. Phys. Lett., 320, 542 (2000).
[11] M. Musiał, S. A. Kucharski and R. J. Bartlett, J.Chem. Phys., 116, 4382 (2002).
[12] J. Komasa, J. Rychlewski, Chem. Phys. Lett., 320, 549 (2000).
[13] W. Cencek, J. Rychlewski, Chem. Phys. Lett., 342, 185 (2001).
[14] J. Komasa, J. Rychlewski, Mol. Phys., 91, 909 (1997).
[15] J. Rychlewski, Adv. Quantum Chem., 31, 173 (1999).
[16] J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98, 7029 (1993); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett., 164, 57 (1989); D. C. Comeau and R. J. Bartlett, ibid. 207, 414
(1993).
[17] J. F. Stanton and J. Gauss, J. Chem. Phys., 100, 4695 (1994).
[18] J. D. Watts and R. J. Bartlett, Chem. Phys. Lett., 233, 81 (1995); 258, 581 (1996); J. Chem.
Phys., 101, 3073 (1994); J. D. Watts and R. J. Bartlett, Spectrochim. Acta, Part A 55, 495 (1999).
[19] M. Nooijen and R. J. Bartlett, J. Chem. Phys., 106, 6441 (1997).
[20] L. Meissner and R. J. Bartlett, J. Chem. Phys., 94, 6670 (1991).
[21] L. Meissner and R. J. Bartlett, J. Chem. Phys., 102, 7490 (1995).
[22] H. Monkhorst, Int. J. Quantum Chem. Symp., 11, 421 (1977).
[23] H. Koch, H. J. Aa Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys., 93, 3345 (1990).
[24] O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys., 105, 1451 (1996).
[25] O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett., 256, 185 (1996).
[26] K. Kowalski and P. Piecuch, J. Chem. Phys., 113, 8490 (2000).
[27] K. Kowalski and P. Piecuch, J. Chem. Phys., 115, 643 (2001).
[28] S. A. Kucharski, M. Włoch, M. Musiał, and R. J. Bartlett, J. Chem. Phys., 115, 8263 (2001).
[29] M. Musiał, S. A. Kucharski, and R. J. Bartlett, J. Mol. Struct.(Theochem), 547, 269 (2001).
[30] S. A. Kucharski, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett., 302, 295 (1999).
[31] S. A. Kucharski, M. Kołaski, and R. J. Bartlett, J. Chem. Phys., 114, 692 (2001).
[32] T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and
R. J. Harrison, ibid. 96, 6796 (1992); D. E. WoonandT. H. Dunning, Jr., ibid. 103, 4572 (1995).
[33] A. J. Sadlej, Collec. Czech. Chem. Commun., 53, 1995 (1988).
[34] K. Hirao and H. Nakatsuji, J. Comput. Phys., 45, 246 (1982).
[35] E. R. Davidson, J. Comput. Phys., 17, 87 (1975).
[36] A. Helgaker, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson,
Chem. Phys. Lett. 286, 243 (1998).
[37] G. Winnewisser, A. G. Makai, and D. R. Johnson, J. Mol. Spectrosc., 39, 149 (1971).
[38] W. Quapp, J. Mol. Spectrosc., 125, 122 (1987).
[39] G. Herzberg, and K. K. Innes, Can. J. Phys., 35, 842 (1957).
