Structure and Reactivity, Molecular Dynamics
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* Single point calculations

* Bond energy calculations

  * Ground state energy

  * Formation energy

  * Atomization energies

  * Chemisorption energies

  * Atomic corrections

  * Open shell systems

  * Impurities

* Geometry optimization

  * Convergence criteria

  * Automatic restarts

  * Lattice optimization

  * Keep all results files

  * Constrained optimization

  * Optimization under pressure / external stress

  * Optimization methods

  * Troubleshooting

* Transition state search

* PES Scan, Linear Transit

  * Choosing the scan mode

  * Scan coordinates

  * Lattice scan coordinates for periodic systems

  * Calculate properties for all PES points

  * Troubleshooting

  * Output

* Nudged Elastic Band (NEB)

  * Input

  * Frozen atom constraints

  * Optimizations and convergence criteria

  * Output

  * Troubleshooting

* Intrinsic Reaction Coordinate (IRC)

  * Method details

  * Input

  * Output

* Excited state optimizations

* Molecular dynamics

  * General

  * Constrained molecular dynamics

  * (Re-)Starting a simulation

  * Thermostats and barostats

  * Trajectory sampling and output

  * Lattice deformations (volume regimes)

  * Molecule Gun: adding molecules during simulation

  * Removing molecules during simulation

  * Accelerated dynamics

  * Non-equilibrium MD (NEMD)

  * Applying reflective walls

  * Exit Conditions

* Trajectory replay

* Grand Canonical Monte Carlo (GCMC)

  * General info

  * Method Details

  * Input

  * Output

* Automated PES Exploration

  * Overview

  * Job selection and main options

  * Results: the "Energy Landscape"

  * Continue a PES exploration from a previous calculation

  * Troubleshooting

  * Structure comparison

  * Process Search job

  * Saddle Search job

  * Basin Hopping job

  * Fragmented states

  * Landscape Refinement

  * Creating and/or Extending an Energy Landscape from the Input File

  * Optimizer

  * Binding Sites

  * References
