Walking on Potential Energy Surfaces

@inproceedings{Slmons2001WalkingOP,
  title={Walking on Potential Energy Surfaces},
  author={Jack Slmons and Poul Jerrgensen and H. Taylor and Judy Orment},
  year={2001}
}
  • Jack Slmons, Poul Jerrgensen, +1 author Judy Orment
  • Published 2001
By combining a local quadratic approximation to the potential energy surface with the concept of a trust radius within which this quadratic approximation is accurate, and a scaling of one active coordinate, we have developed an automated surface walking algorithm. This algorithm allows one to walk from geometries characteristic of equilibrium molecular structures, uphill along stream beds, through transition-state geometries, and onward to product-molecule equilibrium geometries. The method has… CONTINUE READING

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