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A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

J. Chem. Phys. 110, 2822 (1999); doi:10.1063/1.477924

Issue Date: 8 February 1999

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J. A. Montgomery, Jr. and M. J. Frisch
Lorentzian, Inc., 140 Washington Avenue, North Haven, Connecticut 06473

J. W. Ochterski
Silicon Graphics, Inc., 100 Corporate Place, Rocky Hill, Connecticut 06067

G. A. Petersson
Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180
The recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which give both improved reliability (maximum error for the G2 test set reduced from 3.9 to 2.8 kcal/mol) and increased accuracy (mean absolute error reduced from 0.98 to 0.87 kcal/mol), with little penalty in computational speed. The use of a common method for geometries and frequencies makes the modified model applicable to transition states for chemical reactions. ©1999 American Institute of Physics.
History: Received 24 September 1998; accepted 6 November 1998
Permalink: http://link.aip.org/link/?JCPSA6/110/2822/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • YEAR: 1999

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0021-9606 (print)   1089-7690 (online)
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  1. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
  2. L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).
  3. P. Ho and C. F. Melius, J. Phys. Chem. 94, 5120 (1990).
  4. P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, Chem. Phys. Lett. 223, 5 (1994).
  5. J. A. Montgomery, Jr., J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 101, 5900 (1994).
  6. J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, Jr., J. Chem. Phys. 104, 2598 (1996).
  7. M. R. Nyden and G. A. Petersson, J. Chem. Phys. 75, 1843 (1981).
  8. G. A. Petersson and M. A. Al-Laham, J. Chem. Phys. 94, 6081 (1991).
  9. G. A. Petersson, A. K. Yee, and A. Bennett, J. Chem. Phys. 83, 5105 (1985).
  10. J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, G. A. Petersson, K. Raghavachari, and V. G. Zakrzewski, J. Chem. Phys. 109, 6505 (1998).
  11. F. Jensen, Chem. Phys. Lett. 169, 519 (1990).
  12. P. M. Mayer, C. J. Parkinson, D. M. Smith, and L. Radom, J. Chem. Phys. 108, 604 (1998).
  13. D. G. Truhlar, J. Chem. Phys. 53, 2041 (1970).
  14. D. K. Malick, G. A. Petersson, and J. A. Montgomery, Jr., J. Chem. Phys. 108, 5704 (1998).
  15. G. A. Petersson, in Computational Thermochemistry, edited by K. K. Irikura and D. J. Frurip [ACS Symp. Ser. 677, 237 (1998)].
  16. T. Ziegler, Chem. Rev. 91, 65 (1991).
  17. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 1623 (1994).
  18. A. D. Becke, J. Chem. Phys. 98, 1372 (1993);
    19. 98, 5648 (1993).
  19. C. W. Bauschlicher and H. Partridge, J. Chem. Phys. 103, 1788 (1995).
  20. A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 103, 7414 (1995).
  21. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955);
    22. 23, 1841 (1955);
    36, 3428 (1962).
  22. GAUSSIAN 98, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
  23. The G2(B3LYP/MP2) result for EA(PO) is in error by 14.4 kcal/mol.
  24. C. Moore, Natl. Bur. Stand (U.S.) Circ 467 (1952).
  25. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
  26. G. A. Petersson, D. K. Malick, W. G. Wilson, J. W. Ochterski, J. A. Montgomery, Jr., and M. J. Frisch, J. Chem. Phys. 109, 10570 (1998).
  27. J. P. Bladeau as quoted in J. Chem. Phys. 109, 7764 (1998).
  28. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).

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