Exciting news is on the horizon for our computational chemistry and plasma modelling community! Our development team has been hard at work behind the scenes, and we are thrilled to announce that Quantemol Electron Collisions 3.0 (QEC 3.0) is scheduled for official release at the end of October 2026.
This major release represents a significant step forward in how you set up, execute, and analyse your electron collision calculations. Over the next few months, we will be rolling out a series of deep-dive blog posts exploring some of the new features in detail. Today, however, we want to share a brief overview of what you can look forward to.
A Refreshed User Experience
One of the most noticeable transformations in QEC 3.0 is a complete user interface redesign. We have modernised the graphical environment to deliver a cleaner, more intuitive workflow that prioritises visual clarity. Crucially, this redesign aligns QEC’s interface directly with our other software tools. Whether you are setting up jobs or analysing data, the updated layout brings seamless visual and operational consistency across the Quantemol suite.
Alongside the fresh look, daily usability has received a massive upgrade:
- Projects & Comparisons: A new Projects feature allows you to group multiple calculation runs together and directly compare results side-by-side.
- Streamlined Setup: Automated configuration utilities and a simplified molecule loader make initialising new jobs quicker than ever.
- Flexible Execution: A new No-GUI execution mode lets you configure jobs locally and offload heavy computations directly to Linux HPC clusters or cloud environments without graphical latency.
Expanded Scientific Capabilities
Beyond usability, QEC 3.0 introduces significant underlying scientific enhancements. We have integrated free, bundled access to Psi4/ PySCF, eliminating the need for separate commercial software licensing for standard setups. Quantum chemistry compatibility expands further with updated Molpro 2025 support and expanded PolyDCS input handling for asymmetric top geometries.
The physical calculations themselves are broader and more robust. QEC 3.0 adds cross-section estimations for total neutral dissociation and radical vibrational excitation. We have also enhanced the Dissociative Electron Attachment estimator with automated checks to filter out unphysical high-energy resonances, alongside added ECP detection and degeneracy verification for heavy atom systems.
What’s Next? Our team is putting the final touches on QEC 3.0 to make sure it delivers the reliability and performance your research demands. Stay tuned over the coming months as we publish dedicated posts unpacking these calculations, HPC integration, and quantum chemistry workflows in greater depth.
Ready to upgrade your workflow?
Whether you want to learn more about QEC 3.0, discuss license renewals, or book a live demo of the new interface, we are here to help. Contact our team today to get ahead of the release!
By Annie Laver
Annie Laver
MARKETING & EVENTS MANAGER