ChemShell user manual

This manual describes the Python-based version of the ChemShell computational chemistry environment, release 25.0.0.

Contents:

• Getting Started
  • Installing ChemShell
  • Installing ChemShell: An Advanced Guide
  • Installing ChemShell: Setup Options
  • Installing ChemShell on Windows (WSL/Ubuntu)
  • Running ChemShell: A Quick-Start Guide
  • Running ChemShell: An Advanced Guide
  • Running ChemShell on HPC clusters
  • Test Examples
  • Tutorials
  • Py-ChemShell for Tcl-ChemShell users
  • Citing ChemShell
• Tasks
  • Single-Point Calculations
  • Geometry Optimisation
  • MD Simulations
    • Classical MD with NAMD
  • Charge Fitting
• Theories
  • QM interfaces
    • CASTEP
    • CP2K
    • DFTB+
    • FHI-aims
    • GAMESS-UK
    • Gaussian
    • LSDalton
    • MNDO
    • Molpro
    • NWChem
    • ORCA
    • PySCF
    • Psi4
    • TURBOMOLE
  • MM interfaces
    • DL_POLY
    • GULP
    • NAMD
  • Hybrid QM/MM
    • Subtractive QM/MM
    • QM/Me
• Objects
  • Fragment objects
  • Field objects
  • Result objects
  • Restraints
• Tools
  • Cutting clusters
  • Fragment Conversion
  • MD analysis
  • Collection of Utility Tools
• Workflows
  • Protein solvation
  • Automated cluster construction
• Developer guide
• Release notes
• About ChemShell

Indices and tables

• Index

• Module Index

• Search Page