Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
The geometry of small fullerene cages: C20 to C70
The ground-state structures of small fullerenes below C70 were determined by tight-binding molecular-dynamics total energy optimization. An efficient simulated annealing scheme was used to generate cl...
Next Article
Convergence to the basis-set limit in ab initio calculations at the correlated level on the water dimer
The equilibrium structure and binding energy of the water dimer have been determined in ab initio quantum-mechanical calculations at the correlated level using second-order Møller Plesset theor...

On the performance of large Gaussian basis sets for the computation of total atomization energies

J. Chem. Phys. 97, 5012 (1992); doi:10.1063/1.463855

Issue Date: 1 October 1992

You are not logged in to this journal. Log in

J. M. L. Martin
NASA Ames Research Center, Moffett Field, California 94035-1000
The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and [5s4p3d2 f1g] and [4s3p2d1f] atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) and correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed SigmaDe values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G1) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 18 May 1992; accepted 25 June 1992
Permalink: http://link.aip.org/link/?JCPSA6/97/5012/1
BUY THIS ARTICLE   (US$24)
Download PDF (878 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1992

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 (44)
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. E. R. Davidson and D. Feller, Chem. Rev. 86, 681 (1986).
  2. J. Almlöf and P. R. Taylor, Adv. Quantum Chem. 22, 301 (1992).
  3. R. J. Bartlett, J. Phys. Chem. 93, 1697 (1989).
  4. K. Raghavachari, Ann. Rev. Phys. Chem. 42, 615 (1991).
  5. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
  6. J. A. Pople, M. J. Frisch, B. T. Luke, and J. S. Binkley, Int. J. Quantum Chem. Symp. 17, 307 (1983).
  7. J. A. Pople, B. T. Luke, M. J. Frisch, and J. S. Binkley, J. Phys. Chem. 89, 2198 (1985).
  8. J. M. L. Martin, J. P. François, and R. Gijbels, J. Comp. Chem. 10, 875 (1989);
    9. J. M. L. Martin, J. P. François, and R. Gijbels, Chem. Phys. Lett. 163, 387 (1989).
  9. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
  10. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
  11. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
  12. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
  13. K. Jankowski, R. Becherer, P. Scharf, H. Schiffer, and R. Ahlrichs, J. Chem. Phys. 82, 1413 (1985).
  14. J. Almlöf, B. J. DeLeeuw, P. R. Taylor, C. W. Bauschlicher, Jr., and P. E. M. Siegbahn, Int. J. Quantum Chem. Symp. 23, 345 (1989).
  15. MOLECULE/SWEDEN is an electronic structure program system written by J. Almlöf, C. W. Bauschlicher, Jr., M. R. A. Blomberg, D. P. Chong, A. Heiberg, S. R. Langhoff, P.-Å. Malmqvist, A. P. Rendell, B. O. Roos, P. E. M. Siegbahn, and P. R. Taylor.
  16. SEWARD is a vectorized two-electron integral package written by R. Lindh;
    17. see, also, R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991).
  17. J. Almlöf and P. R. Taylor, J. Chem. Phys. 87, 4070 (1987).
  18. TITAN is a set of electronic structure programs written by T. J. Lee, A. P. Rendell, and J. E. Rice.
  19. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991).
  20. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
  21. G. D. Purvis III, and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
  22. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1986);
    23. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, ibid. 89, 7382 (1988).
  23. T. J. Lee and J. E. Rice, Chem. Phys. Lett. 150, 406 (1988).
  24. T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Phys. Chem. 94, 5463 (1990).
  25. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
  26. R. S. Grev, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 95, 5122 (1991).
  27. M. W. Chase, Jr., C. A. Davies, J. R. Downery, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, (1985), Suppl. 1;
    28. JANAF Thermochemical Tables, 3rd ed. (published by the American Chemical Society and the American Institute of Physics for the National Bureau of Standards).
  28. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
  29. J. Plíva, V. Špirko, and D. Papoušek, J. Mol. Spectr. 23, 331 (1967).
  30. D. E. Reisner, R. W. Field, J. L. Kinsey, and H.-L. Dai, J. Chem. Phys. 80, 5968 (1984).
  31. A. M. Smith, S. L. Coy, W. Klemperer, and K. K. Lehmann, J. Mol. Spectr. 134, 134 (1984).
  32. A. Chédin, J. Mol. Spectr. 76, 430 (1979). These constants are deperturbed to correct for Fermi resonance.
  33. G. Strey and I. M. Mills, J. Mol. Spectrosc. 59, 103 (1976).
  34. J.-L. Teffo and A. Chédin, J. Mol. Spectrosc. 135, 389 (1989).
  35. D. L. Gray and A. G. Robiette, Mol. Phys 37, 1901 (1979).
  36. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
  37. Y. Morino, K. Kuchitshu, and S. Yamamoto, Spectrochim. Acta A 24, 335 (1968).
  38. D. J. DeFrees, B. A. Levi, S. K. Pollack, W. J. Hehre, J. S. Binkley, and J. A. Pople, J. Am. Chem. Soc. 101, 4086 (1979).
  39. M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, K. Raghavachari, M. Robb, J. S. Binkley, C. Gonzalez, D. J. Defrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, S. Topiol, and J. A. Pople, GAUSSIAN 90 Revision J, Gaussian, Inc., Pittsburgh PA, 1990.
  40. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
  41. D. P. Chong and S. R. Langhoff, J. Chem. Phys. 84, 5606 (1986);
    42. for the original coupled-pair functional (CPF) method, see R. Ahlrichs, P. Scharf, and C. Ehrhardt, J. Chem. Phys. 82, 890 (1985).
  42. I. Mayer and A. Vibok, Chem. Phys. Lett. 140, 558 (1987);
    43. I. Mayer, Theor. Chim. Acta 72, 207 (1987).
  43. J. M. L. Martin, J. P. François, and R. Gijbels, Theor. Chim. Acta 76, 195 (1989).
  44. K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem. 94, 5579 (1990).

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