Welcome to ChemShell
Get the full picture of your reaction
ChemShell lets you model complex chemical systems with efficient methods
that scale from your desktop to massively parallel supercomputers.
The best of both worlds
ChemShell combines highly accurate quantum mechanical calculations
with a fast molecular mechanical environment (QM/MM)
to focus your computing resources where you need them most.
Plug and play
ChemShell lets you mix and match your favourite quantum and classical packages
and takes care of all communication and data handling between them.
No interface? No problem! You can integrate a new package with one simple script.
Advanced materials modelling
ChemShell provides tools for investigating defects, localised electronic states,
sorbed species and catalytic reactions on surfaces,
with models for covalent and ionic systems.