Computational Quantum Chemistry Experiments via the Web

  • Brian F. Yates
  • Brian J. Duke
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 2660)

Abstract

The use of web technology for the provision of efficient and user-friendly interfaces to a variety of computational chemistry programs used in undergraduate experiments is described. Together with pedagogical descriptions of the theory, these interfaces are used to enhance the accessibility of experiments in computational quantum chemistry for senior students at the undergraduate level. The advantages and disadvantages of this approach are discussed and recommendations for future incorporation into the curriculum are made.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Salter-Duke, B.J.; Wong, M.G.; Lloyd, E.J.; Yates, B.F.; Cross, G.J.: Learning Computational Chemistry via the Internet. CAL-laborate (October 1998) 31–33Google Scholar
  2. 2.
    Yates, B.F.: KRA400 Chemistry Honours — Topics in computational chemistry. http://www.chem.utas.edu.au/staff/yatesb/honours, accessed on 21 February 2003
  3. 3.
    Australian Computational Chemistry Via the Internet Project (ACCVIP). http://www.chem.swin.edu.au/CAUT.html, accessed on 21 February 2003
  4. 4.
    Stewart, J.J.P.: MOPAC93. Fujitsu Limited, Tokyo, Japan (1993)Google Scholar
  5. 5.
    Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Keith, T., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V.G., Ortiz, J.V., Foresman, J.B., Peng, C.Y., Ayala, P.Y., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J., Binkley, J.S., Defrees, D.J., Baker, J., Stewart, J.P., Head-Gordon, M., Gonzalez, C., Pople, J.A.: Gaussian 94, Revision B.3. Gaussian, Inc., Pittsburgh PA (1995)Google Scholar
  6. 6.
    Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S.J., Windus, T.L., Dupuis, M., Montgomery, J.A.: GAMESS(US). J. Comput. Chem. 14 (1993) 1347–1363CrossRefGoogle Scholar
  7. 7.
    St-Amant, A.: DeFT. University of Ottawa, Ottawa (1998)Google Scholar
  8. 8.
    Chime. http://www.mdli.com/chime/, accessed on 21 February 2003
  9. 9.
    Rasmol. http://www.umass.edu/microbio/rasmol/, accessed on 21 February 2003
  10. 10.
    Walters, P., Stahl, M.: Babel. (1992–1996)Google Scholar
  11. 11.
    Kable, S., Buntine, M., Jamie, I.: APCELL. http://www.apcell.org, accessed on 21 February 2003
  12. 12.
    Mathews, G.P.: Experimental Physical Chemistry. Clarendon Press, Oxford (1985) section 5.13, pages 280–287Google Scholar
  13. 13.
    Duke, B.J., Ramakrishna, V.: Calculating Simple Force Constants With Computational Quantum Chemistry. Aust. J. Educ. Chem. (2003) to be submittedGoogle Scholar
  14. 14.
    Polik, W.: WebMO. http://www.webmo.net, accessed on 21 February 2003
  15. 15.
    Rösch, N.: Web interface to Gaussian. http://theo1.theochem.tu-muenchen.de/qcl/help/interface-e.html, accessed on 21 February 2003
  16. 16.
    Portal interface to Gaussian. http://www.osc.edu/research/bioinformatics/portal/gaussian.shtml, accessed on 21 February 2003
  17. 17.
    WebSubmit. http://math.nist.gov/mcsd/savg/websubmit/, accessed on 21 February 2003
  18. 18.
    A review of WebMO. http://www.gaussian.com/nl001_up.htm, accessed on 21 February 2003

Copyright information

© Springer-Verlag Berlin Heidelberg 2003

Authors and Affiliations

  • Brian F. Yates
    • 1
  • Brian J. Duke
    • 2
  1. 1.School of ChemistryUniversity of TasmaniaHobartAustralia
  2. 2.School of Biological, Environmental and Chemical SciencesNorthern Territory UniversityDarwinAustralia

Personalised recommendations