Py-ChemShell 2026 released
04 Nov 2026
We are delighted to announce the release of Py-ChemShell 2026 (v26.0), the latest release of the Python-based version of ChemShell.
Highlights of the 2026 release include projector-based QM/QM embedding with Molpro, support for ghost atoms in NWChem calculations, new interfaces to xTB and OpenMM, and an improved DFTB+ interface, as well as significant performance improvements on HPC.
Py-ChemShell 2026 is suitable for production calculations on all types of systems including materials and biomolecules. The original Tcl-based version of ChemShell is no longer actively developed and we encourage all ChemShell users to switch to Py-ChemShell.
The Python-based version of ChemShell is open source software and can be downloaded free of charge from this site. If you have any questions about the code, please get in touch via the community forum.
