aiida_chemshell documentation

Contents:

• Introduction
  • Quick Start
• Example Calculations
  • QM Based Single Point Energy
  • QM/MM Based Geometry Optimisation
• Inputs, Parameters and Outputs
  • How the calculation type is selected
  • Input ports
  • calculation_parameters
  • optimisation_parameters
  • qm_parameters
  • mm_parameters
  • qmmm_parameters
  • Outputs
  • Exit codes
• Workflows
  • Geometry Optimisation WorkChain
  • Isolated Atomic Energies WorkChain
  • Batch processing

API

API

• aiida_chemshell
  • aiida_chemshell package