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ChemShell is a script-based chemistry code focusing on hybrid QM/MM calculations with support for standard quantum chemical or force field calculations. There are two versions: an older Tcl-based version Tcl-ChemShell and a more recent python-based version Py-ChemShell.

The advice from on the difference is:

We regard Py-ChemShell 19.0 as suitable for production calculations on materials systems, although you will find its feature set is more limited than Tcl-ChemShell. We do not currently recommend Py-ChemShell for calculations on biological systems, as automated import of biomolecular force fields is scheduled for a future release.

Using ChemShell on ARCHER2

The python-based version of ChemShell is open-source and is freely available to all users on ARCHER2.

The older version of Tcl-based ChemShell requires a license. Users with a valid license should request access via the ARCHER2 SAFE.


The exact version information and module name is pending.

Running parallel ChemShell jobs



Example scripts are pending



Hints and Tips

Compiling ChemShell