aiida_chemshell documentation

Contents:

• Introduction
  • Quick Start
• Example Calculations
  • QM Based Single Point Energy
  • QM/MM Based Geometry Optimisation

API

API

• aiida_chemshell package
  • Submodules
  • aiida_chemshell.calculations module
  • aiida_chemshell.parsers module
  • aiida_chemshell.utils module
  • Module contents