AMS driver manual 2021.1¶
AMS driver is the driver program of the Amsterdam Modeling Suite. The job of the AMS driver is to handle all changes in the simulated system’s geometry, e.g. during a geometry optimization or molecular dynamics calculation, using the so-called engines like ADF or DFTB for the calculation of energies and forces.
Table of Contents:
- General
- Input, execution and output
- Geometry, System definition
- Structure and Reactivity, Molecular Dynamics
- Gradients, Hessian, Stress tensor, Elasticity
- Vibrational Spectroscopy
- Vibrationally resolved electronic spectra
- Dipole moment, Polarizability, Bond orders
- Engines
- Utilities
- Examples
- Appendices
- Required citations
- External programs and Libraries
- Keywords