Ab initio quantum chemistry has become a valuable technique in theoretical chemistry. It is now possible to calculate a variety of molecular properties thus helping to explain experimental results, simulate spectra, design novel materials and, generally, understand the fundamental nature of atoms and molecules.

There are now many computational chemistry packages available for carrying out these calculations. ANUSF has available:

  • ACES II
  • ADF
  • GAUSSIAN
  • GAMESS
  • MOLPRO
  • NWCHEM
    • If you require any help or advice on running these programs please contact me at Rika.Kobayashi@anu.edu.au
    Click here to enter my quantum chemistry Help Desk

    Thylacines

    Thylacines (or Tasmanian tigers) aren't really extinct. We have one in our backyard. He is called Fred.
    Academic Background

    1983 - 1987 University of Sydney, Australia, Bachelor of Science (Hons I)
    1988 - 1991 University of Cambridge, UK, Doctor of Philosophy in Theoretical Chemistry under the supervision of Professor N. C. Handy
    1992 - 1993 University of Aarhus, Denmark, Postdoctoral Fellow with Professor P. Jorgensen
    1994 - 1997 Assistant editor of Chemical Physics Letters, Cambridge
    1995 - 1997 Scientific Officer Daresbury Laboratory
    1998 - 2001 Postdoctoral Researcher - University of Cambridge

    Click here to see my publication list

    You can email me at Rika.Kobayashi@anu.edu.au