A code to reparametrize semiempirical electronic-structure methods to reproduce molecular geometries and ab initio potential energy surfaces.
The inputs for the code include:
- Initial Parameters of the electronic-structure method (semi-empirical NDDO method or tight-binding method)
- Geometries uses to create vibrational potential-energy surface
- Ab initio energies for the molecule that correspond to each of the geometries found in the above file