The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") is a graphical environment for computational chemistry: build a molecule, set up a calculation, run it on your own computer or a cluster, and look at the results (orbitals, densities, vibrations, geometry optimisations), with every calculation kept in one place.
It works with NWChem, Gaussian, ORCA and MOPAC; the 9.0 previews also include ECCE-QM, a small built-in Hartree–Fock/DFT program that needs nothing else installed. ECCE was developed at Pacific Northwest National Laboratory, which stopped supporting it around 2017; it is maintained here since, with PNNL's blessing.
More pictures and the full feature list: ECCE overview.
Download from the releases page.
- For production work: 8.18.x (latest 8.18.10), Linux.
- To try what is new: the 9.0 previews, for Linux, macOS and Windows.
| System | File | Install |
|---|---|---|
| Debian 13, Ubuntu 24.04 | ecce-client_…deb, ecce-server_…deb |
sudo apt install ./ecce-client_*.deb ./ecce-server_*.deb |
| RHEL/Rocky 9, Fedora | ecce-client-…rpm, ecce-server-…rpm |
sudo dnf install ./ecce-*.rpm (on RHEL/Rocky first sudo dnf install epel-release) |
| macOS | ECCE-…-arm64.dmg (Apple silicon) or …-x86_64.dmg (Intel) |
open it and drag ECCE to Applications |
| Windows 10/11 | ECCE-windows-….msi |
double-click; at the SmartScreen warning choose More info → Run anyway |
Then start ecce (on macOS and Windows: ECCE in Applications or the
Start menu). Details for each system: Installing ECCE.
The same pages are in ECCE under Help.
- Installation: what you see the first time ECCE starts, and where your work is kept.
- Your first calculation: build, run and look at a calculation.
- Running codes on Windows or on macOS: installing MOPAC and ORCA and telling ECCE where they are.
- Importing a structure or a calculation that ran elsewhere.
Questions, and how you use ECCE, are welcome in
Discussions.
Run the session that goes wrong with ecce --bug. When it ends, ECCE
collects its logs into ~/ecce-bug-<time>.zip (no passwords, but host
names, user names and paths). Attach that to a
new issue, with what
you did and what you expected.
- Getting started: building, packaging, a central server for a group or class, TLS, the other deployment modes, upgrading from 8.x.
- Contributing: building from source, branches and releases, the roadmap, and how to help.
- Changes: what is new in 9.0 and in 8.x, and the release history.
- The wiki: where things are in the code, and the current work plan.
- Accessibility: what ECCE does for keyboard, screen reader and low-vision use, and how to report a barrier.
Please cite the DOI for all versions, 10.5281/zenodo.23281771; each release also has its own DOI there. GitHub's "Cite this repository" button gives the reference in APA and BibTeX form.
ECCE is free software under the Educational Community License 2.0; see
LICENSE. For the use of the name, see TRADEMARKS.md.