October Product Updates: Faster Hessian Calculations

Christoph Siegert
SVP, Product
at QC Ware
at QC Ware
at QC Ware

Additional speed-ups for your vibrational frequency and Hessian calculations

Please find below the latest feature additions for our quantum chemistry simulation software in this Promethium product update.

10x speed increase for your vibrational frequency/Hessian calculations

To significantly speed-up your Geometry Optimizations, Reaction Path Optimization, Transition State Optimization, Reactant-Product Transition State Optimization workflows, we’re excited to share a major upgrade of Hessian and Vibrational Frequencies calculations!

We have now implemented analytical Hessians in Promethium, which leads to significant speed-ups in your calculations.

Hear directly from Rob Parrish, SVP of Quantum Chemistry at QC Ware:

User Experience Updates

Job filters

We enabled filtering for results, including “status”, “created by”, and time-based filters. The filter field is next to the search bar on the top right of results window. Additionally, the open text search bar allows you to search by job name.

Demonstration of where the filter is located within Promethium.
Data explorer enhancements

We've made further improvements in the data explorer. Now, users can select multiple items in the data explorer by using shift+click. Moreover, you can now move files and folders more conveniently via drag & drop.

Near-Term Product Roadmap

  • Programmatic access via API and Python support is now available in beta. Please reach out to us to join the preview for early access.
  • We also have new powerful tools in development, including an advanced Reaction Path Optimization workflow, so stay tuned.
Please reach out with any questions or comments to promethium@qcware.com or through your sales representative.

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