Publications

Geometry optimization speedup through a geodesic approach to internal coordinates

Hermes, Eric H.; Sargsyan, Khachik S.; Najm, H.N.; Zador, Judit Z.

We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate manifold, which dramatically reduces the number of steps required to converge to a minimum. Our method can be implemented in any existing optimization code, requiring only implementation of derivatives of the Wilson B-matrix and the ability to numerically solve an ordinary differential equation.