OPTIM: A program for optimizing geometries and calculating reaction pathways

OPTIM is distributed free of charge under the GPL as part of the current svn software image from the group.
The Makefiles assume that the source is located in /home/$USER/svn.

Example input

The example input provided here has been tested with the version of OPTIM specified in the README file within each archive. If you detect any problems with a more recent version, please inform a member of the Wales group.

  • Example of an INSTANTON rate calculation on a metal surface
  • Example of a calculation using the MOLPRO interface (group only)
  • Example of a calculation using the Gaussian03 interface
  • Example transition state search using CUDA and AMBER 12 for the truncated HA monomer



    [Source] [Documentation]