AMS driver's tasks and properties
*********************************

MOPAC is an engine used by the AMS driver. While MOPAC's specific
options and properties are described in this manual, the definition of
the system, the selection of the task and certain (PES-related)
properties are documented in the AMS driver's manual.

In this page you will find useful links to the relevant sections of
the AMS driver's Manual.


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,
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

* GCMC (Grand Canonical Monte Carlo)


Properties in the AMS driver
============================

The following properties can be requested to the MOPAC engine in the
AMS driver's input:

* Bond orders

* Atomic charges

* Dipole Moment

* 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)
