Derivative-free optimisation techniques have emerged as indispensable tools in addressing complex problems where gradient information is either unavailable or unreliable. Such methods bypass the need ...

The geometry optimization requires calculations of energy derivatives with respect to nuclear coordinates of molecules. The finite difference method is one approach for energy derivative calculations.

Below, you will find information about software developed by the Center, as well as download links. Disclaimer: This software is provided without any expressed or implied warranty. In particular, ...