AMS driver’s tasks and properties¶

Geometry, System definition¶

The definition of the system, i.e. the atom types and atomic coordinates (and optionally, the systems’ net charge, the lattice vector, the input bond orders, external homogeneous electric field, external point charges, atomic masses for isotopes) are part of the AMS driver input. See the System definition section of the AMS manual.

Tasks: exploring the PES¶

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 energy and forces calculated by the engine.

These are the tasks available in the AMS driver:

• Single Point
• Geometry Optimization
• Transition State Search
• IRC (Intrinsic Reaction Coordinate)
• PESScan (Potential Energy Surface Scan, including linear transit)
• NEB (Nudged Elastic Band)
• Vibrational Analysis
• Molecular Dynamics

Properties in the AMS driver¶

The following properties can be requested to the BAND engine in the AMS driver’s input:

• Atomic charges
• Dipole Moment (see also Dipole moment and Berry Phase)
• Dipole Gradients
• Elastic tensor
• Nuclear Gradients / Forces
• Hessian
• Infrared (IR) spectra / Normal Modes
• Thermodynamic properties
• PES point character
• Phonons
• Stress tensor
• Elastic tensor
• VCD (Vibrational Circular Dichroism)