py311-pyberny

Optimizer of molecular geometries with respect to the total energy

PyBerny is an optimizer of molecular geometries with respect to the total energy, using nuclear gradient information. In each step, it takes energy and Cartesian gradients as an input, and returns a new equilibrium structure estimate. The package implements a single optimization algorithm, which is an amalgam of several techniques, comprising the quasi-Newton method, redundant internal coordinates, an iterative Hessian approximation, a trust region scheme, and linear search. The algorithm is described in more detailed in the documentation.