Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Correct virial formulation in the isotropic periodic sum method
The original formulation of the virial in the isotropic periodic sum (IPS) method assumes that the sphere defining the local region has a constant radius (the cutoff) independent of the system size. T...
Next Article
First-principles methodology for quantum transport in multiterminal junctions
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmis...

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives

J. Chem. Phys. 131, 164104 (2009); doi:10.1063/1.3245400

Published 23 October 2009

You are not logged in to this journal. Log in

R. Cammi
Dipartimento di Chimica, GIAF, Università di Parma, Parma I-43100, Italy
We present a general formulation of the coupled-cluster (CC) theory for a molecular solute described within the framework of the polarizable continuum model (PCM). The PCM-CC theory is derived in its complete form, called PTDE scheme, in which the correlated electronic density is used to have a self-consistent reaction field, and in an approximate form, called PTE scheme, in which the PCM-CC equations are solved assuming the fixed Hartree–Fock solvent reaction field. Explicit forms for the PCM-CC-PTDE equations are derived at the single and double (CCSD) excitation level of the cluster operator. At the same level, explicit equations for the analytical first derivatives of the PCM basic energy functional are presented, and analytical second derivatives are also discussed. The corresponding PCM-CCSD-PTE equations are given as a special case of the full theory. ©2009 American Institute of Physics
History: Received 26 June 2009; accepted 18 September 2009; published 23 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164104/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (227 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.15.bw
    Coupled-cluster theory
  • 31.15.xr
    Self-consistent-field methods in atomic and molecular physics
  • YEAR: 2009

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (35)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. F. Coester, Nucl. Phys. 7, 421 (1958)
  2. F. Coester and H. Kümmel, ibid. 17, 477 (1960).
  3. J. Čížek, J. Chem. Phys. 45, 4256 (1966)
    4. J. Paldus, J. Čížek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
  4. R. J. Bartlett and G. D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978)
    5. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, ibid. 14, 545 (1978)
    G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
  5. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007).
  6. S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
  7. J. G. Kirkwood, J. Chem. Phys. 2, 767 (1934)
    8. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
  8. J. L. Rivail and D. Rinaldi, Chem. Phys. 18, 233 (1976)
    9. D. Rinaldi and J. L. Rivail, Theor. Chim. Acta 32, 57 (1973).
  9. J. Tomasi and M. Persico, Chem. Rev. (Washington, D.C.) 94, 2027 (1994).
  10. C. Cramer and D. A. Truhlar, Chem. Rev. (Washington, D.C.) 99, 2161 (1999).
  11. O. Christiansen and K. V. Mikkelsen, J. Chem. Phys. 110, 1365 (1999)
    12. O. Christiansen and K. V. Mikkelsen, ibid. 110, 8348 (1999)
    A. Osted, J. Kongsted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 120, 3787 (2004).
  12. K. V. Mikkelsen, H. Agreen, H. J. A. Jensen, and T. Helgaker, J. Chem. Phys. 89, 3086 (1988)
    13. K. V. Mikkelsen, P. Jorgensen, and H. J. A. Jensen, ibid. 100, 6597 (1994)
    K. V. Mikkelsen, A. Cesar, H. Agreen, and H. J. A. Jensen, ibid. 103, 9010 (1995).
  13. V. Barone and M. Cossi, J. Phys. Chem. A 102, 1995 (1998).
  14. E. Cancès, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3092 (1997)
    15. B. Mennucci, E. Cancès, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997)
    E. Cancès and B. Mennucci, J. Math. Chem. 23, 309 (1998).
  15. I. Soteras, C. Curutchet, A. Bidon-Chanal, M. Orozco, and F. J. Luque, J. Mol. Struct.: THEOCHEM 727, 29 (2005).
  16. A. Klamt and G. J. Schürmann, J. Chem. Soc., Perkin Trans. 2 1993, 799 (1993).
  17. A. Klamt, J. Phys. Chem. 99, 2224 (1995).
  18. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. (Washington, D.C.) 105, 2999 (2005).
  19. Continuum Solvation Models in Chemical Physics, edited by B. Mennucci and R. Cammi (Wiley, Chichester, 2007).
  20. J. Tomasi, Theor. Chem. Acc. 111, 184 (2004).
  21. C. Curutchet, M. Orozco, F. J. Luque, B. Mennucci, and J. Tomasi, J. Comput. Chem. 27, 1769 (2006).
  22. F. J. Olivares del Valle and J. Tomasi, Chem. Phys. 150, 134 (1991)
    23. M. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 150, 151 (1991)
    F. J. Olivares del Valle, R. Bonacorsi, R. Cammi, and J. Tomasi, J. Mol. Struct.: THEOCHEM 230, 295 (1991)
    F. J. Olivares del Valle, M. Aguilar, and S. Tolosa, ibid. 279, 223 (1993)
    F. J. Olivares del Valle and M. Aguilar, ibid. 280, 25 (1993).
  23. R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud, and K. V. Mikkelsen, J. Chem. Phys. 117, 13 (2002)
    24. R. Cammi, S. Corni, B. Mennucci, and J. Tomasi, J. Chem. Phys. 122, 104513 (2005).
  24. R. Cammi and J. Tomasi, J. Chem. Phys. 100, 7495 (1994).
  25. J. S. Arponen, R. F. Bishop, and E. Pajanne, Phys. Rev. A 36, 2519 (1987)
    26. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989)
    K. Koch, H. J. A. Jensen, P. Jörgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer III, ibid. 92, 4924 (1990)
    R. J. Bartlett, Couple-Cluster Theory: An Overview of Recent Developments, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), Part II, pp. 1047–1131.
  26. A similar free energy functional for the CC theory of CSMs, but having as a reference state the Hatree–Fock state of the isolated molecule, has been first introduced for the MPE CSM by Mikkelsen et al. (Ref. 10).
  27. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Gaussian Inc., Pittsburg, PA, 2003.
  28. D. Begue, P. Carbonnier, V. Barone, and C. Pouchan, Chem. Phys. Lett. 416, 206 (2005).
  29. J. Hasegawa, S. Bureakaw, and H. Nakatsuji, J. Photochem. Photobiol., A 189, 205 (2007).
  30. J. Gauss, Coupled-Cluster Theory, in Encyclopedia of Computational Chemistry Vol. 1, edited by P. v. R. Schleyer (Wiley, New York, 1999), pp. 617–636.
  31. H. Koch and P. Jörgensen, J. Chem. Phys. 93, 3333 (1990).
  32. R. Cammi, M. Cossi, and J. Tomasi, J. Chem. Phys. 104, 4611 (1996).
  33. R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 103, 9100 (1999).
  34. R. Cammi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 110, 7627 (1999).
  35. R. Cammi, B. Mennucci, C. Pomelli, C. Cappelli, S. Corni, L. Frediani, G. W. Trucks, and M. J. Frisch, Theor. Chem. Acc. 111, 66 (2004).
  36. J. Gauss and J. J. Stanton, J. Chem. Phys. 103, 3561 (1995).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics