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Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values

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Abstract

The effect of the inclusion of counterpoise corrections (CP) on the accuracy of interaction energies has been studied for different systems accounting for (1) intermolecular interactions, (2) intramolecular interactions and (3) chemical reactions. To minimize the error associated with the method of choice, the energy calculations were performed using CCSD(T) in all the cases. The values obtained using aug-cc-pVXZ basis sets are compared to CBS-extrapolated values. It has been concluded that at least for the tested systems CP corrections systematically leads to results that differ from the CBS-extrapolated ones to a larger extension than the uncorrected ones. Accordingly, from a practical point of view, we do not recommend the inclusion of such corrections in the calculation of interaction energies, except for CBS extrapolations. The best way of dealing with basis set superposition error (BSSE) is not to use CP corrections, but to make a computational effort for increasing the basis set. This approach does not eliminate BSSE but significantly decreases it, and more importantly it proportionally decreases all the errors arising from the basis set truncation.

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References

  1. Liu B, Malean AD (1973) J Chem Phys 59:4557

    Article  CAS  Google Scholar 

  2. Kestner NR (1968) J Chem Phys 48:252

    Article  CAS  Google Scholar 

  3. Jansen HB, Ros P (1969) Chem Phys Lett 3:140

    Article  CAS  Google Scholar 

  4. Johansson A, Kollman P, Rothenberg S (1973) Theor Chim Acta 29:167

    Article  CAS  Google Scholar 

  5. Daudey JP, Claveriand P, Malrieu P (1974) Int J Quantum Chem 8:1

    Article  CAS  Google Scholar 

  6. Frisch MJ, Del Bene JE, Binkley JS, Schaefer HF III (1986) J Chem Phys 84:2279

    Article  CAS  Google Scholar 

  7. Schwenke DW, Truhlar DG (1985) J Chem Phys 82:2418

    Article  CAS  Google Scholar 

  8. Morokuma K, Kitaura K (1981) JHG. In: Politzer P (ed) Chemical application of atomic and molecular electronic potentials. Plenum, New York

    Google Scholar 

  9. Lopez JC, Alonso JL, Lorenzo FJ, Rayon VM, Sordo JA (1999) J Chem Phys 111:6363

    Article  CAS  Google Scholar 

  10. Hunt SW, Leopold KR (2001) J Phys Chem A 105:5498

    Article  CAS  Google Scholar 

  11. Valdés H, Sordo JA (2002) J Comput Chem 23:444

    Article  Google Scholar 

  12. Valdés H, Sordo JA (2002) J Phys Chem A 106:3690

    Article  Google Scholar 

  13. Chalasinski G, Szczesniak MM (1994) Chem Rev 94:1723

    Article  CAS  Google Scholar 

  14. van Duijneveldt FB, de Rijdt JGCM, van Lenthe JH (1994) Chem Rev 94:1873

    Article  Google Scholar 

  15. Kestner NR, Combarías JE (1999) Rev Comp Chem 13:99

    Article  CAS  Google Scholar 

  16. Wieczorek R, Haskamp L, Dannenberg JJ (2004) J Phys Chem A 108:6713

    Article  CAS  Google Scholar 

  17. Ponti A, Mella M (2003) J Phys Chem A 107:7589

    Article  CAS  Google Scholar 

  18. Salvador P, Duran M, Dannenberg JJ (2002) J Phys Chem A 106:6883

    Article  CAS  Google Scholar 

  19. Kobko N, Dannenberg JJ (2001) J Phys Chem A 105:1944

    Article  CAS  Google Scholar 

  20. Wilson AK, van Mourik T, Dunning TH (1996) J Mol Struct: Theochem 388:339

    CAS  Google Scholar 

  21. van Mourik T, Wilson AK, Peterson KA, Woon DE, Dunning TH (1998) Adv Quantum Chem 31:105

    Article  Google Scholar 

  22. Boys SF, Bernardi F (1970) Mol Phys 19:553

    Article  CAS  Google Scholar 

  23. Meunier A, Levy B, Berthier G (1973) Theor Chim Acta 29:49

    Article  CAS  Google Scholar 

  24. Turi L, Dannenberg JJ (1993) J Phys Chem 97:2488

    Article  CAS  Google Scholar 

  25. Galano A, Alvarez-Idaboy JR (2006) J Comput Chem 27:1203

    Article  CAS  Google Scholar 

  26. Dunning TH Jr (2000) J Phys Chem A 104:9062

    Article  CAS  Google Scholar 

  27. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision D.01. Gaussian Inc., Wallingford

  28. Woon DE, Dunning TH (1993) J Chem Phys 98:1358

    Article  CAS  Google Scholar 

  29. Klopper W, Bak KL, Jørgensen P, Olsen J, Helgaker T (1999) J Phys B At Mol Opt Phys 32:R103

    Article  CAS  Google Scholar 

  30. Varandas AJC (2008) Theor Chem Acc 119:511

    Article  CAS  Google Scholar 

  31. Dunning TH Jr, Peterson KA, Wilson AK (2001) J Chem Phys 114:9244

    Article  CAS  Google Scholar 

  32. Peterson KA, Dunning TH Jr (1995) J Chem Phys 102:2032

    Article  CAS  Google Scholar 

  33. Alvarez-Idaboy JR, Mora-Diez N, Boyd RJ, Vivier-Bunge A (2001) J Am Chem Soc 123:2018

    Article  CAS  Google Scholar 

  34. Gruber-Stadler M, Muhlhauser M, Sellevag SR, Nielsen CJ (2008) J Phys Chem A 112:9

    Article  CAS  Google Scholar 

  35. Francisco-Márquez M, Alvarez-Idaboy JR, Galano A, Vivier-Bunge A (2008) Chem Phys 344:273

    Article  Google Scholar 

  36. Papajak E, Leverentz HR, Zheng J, Truhlar DG (2009) J Chem Theory Comput 5:1197

    Article  CAS  Google Scholar 

  37. Dabkowska I, Jurecka P, Hobza P (2005) J Chem Phys 122:204322

    Article  Google Scholar 

  38. Galano A, Alvarez-Idaboy JR (2008) In: Goodsite ME, Johnson MS (eds) Advances in quantum chemistry: applications of quantum chemistry to the atmosphere, vol 55, chap 12. Elsevier, Amsterdam, p 245

  39. Alvarez-Idaboy JR, Reyes L, Mora-Diez N (2007) Org Biomol Chem 5:3682

    Article  CAS  Google Scholar 

  40. Alvarez-Idaboy JR, Galano A, Bravo-Perez G, Ruiz ME (2001) J Am Chem Soc 123:8387

    Article  CAS  Google Scholar 

  41. Alvarez-Idaboy JR, Mora-Diez N, Vivier-Bunge A (2000) J Am Chem Soc 122:3715

    Article  CAS  Google Scholar 

  42. Vega-Rodriguez A, Alvarez-Idaboy JR (2009) Phys Chem Chem Phys 11:7649

    Article  CAS  Google Scholar 

  43. Francisco-Márquez M, Alvarez-Idaboy JR, Galano A, Vivier-Bunge A (2003) Phys Chem Chem Phys 7:1392

    Article  Google Scholar 

  44. Uc VH, Alvarez-Idaboy JR, Galano A, Vivier-Bunge A (2008) J Phys Chem A 112:7608

    Article  CAS  Google Scholar 

Download references

Acknowledgments

The authors would like to thank the Dirección General de Servicios de Cómputo Académico (DGSCA) at Universidad Nacional Autónoma de México and Laboratorio de Visualización y Computo Paralelo at UAM-Iztapalapa. This work was partially supported by a grant from the DGAPA UNAM (PAPIIT-IN203808).

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Authors and Affiliations

  1. Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, 04510, Mexico DF, Mexico

    Juan Raul Alvarez-Idaboy

  2. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, 09340, Mexico DF, Mexico

    Annia Galano

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  1. Juan Raul Alvarez-Idaboy
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  2. Annia Galano
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Correspondence to Juan Raul Alvarez-Idaboy or Annia Galano.

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Alvarez-Idaboy, J.R., Galano, A. Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values. Theor Chem Acc 126, 75–85 (2010). https://doi.org/10.1007/s00214-009-0676-z

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