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.

 

Get the answers you need

ChemShell provides a suite of advanced modelling methods
for geometry optimisation, energy surface mapping, molecular dynamics,
monte carlo, free energy methods, excited states and more,
all available for quantum, classical and hybrid QM/MM calculations.

Everything's a script

Forget arcane input files and fiddly geometry specifications.
ChemShell lets you take control with its new Python-based user interface.
Python is easy to learn, easy to write, and incredibly powerful.