blob: ee5ff47cf02c57fbafe338fa95bd5775d8ad54b2 (
plain) (
blame)
1
2
3
4
5
6
7
8
9
10
|
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.
|
