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Optimization

There are three optimizers built into TeraChem:

  • DL-Find (default)
    • minimization
    • conical intersection optimization
    • nudged elastic band reaction path computation
  • geomeTRIC ("new minimizer")
    • minimization
    • improved internal coordinates which are especially powerful for multi-molecular systems
    • flexible system for constraining degrees of freedom
  • CIOpt
    • conical intersections and minimal energy crossing points
    • can optimize three-state conical intersections

Additionally, it is possible to use a third-party optimizer which calls TeraChem to get energy and gradient information. We recommend the geomeTRIC python package, which has extended capabilities beyond the "new minimizer" built into TeraChem.