February Product Updates

Christoph Siegert
SVP, Product
at QC Ware
Kyle Gion
Senior Product Manager
at QC Ware
at QC Ware
We're excited to share the latest additions to our quantum chemistry simulation platform in this month’s product update.

Our team has been working diligently to incorporate new features that enhance your experience and broaden the platform's capabilities. This update includes the addition of Thermodynamic Property calculations, improved handling of IR (Infrared) and Raman Intensities, enhanced Charge-Multiplicity management, UKS for Analytic Hessian calculations, and a new job restart feature for increased convenience.

We’re also grateful for AWS featuring Promethium on their Life Sciences and HPC blog (read here).

Thermodynamic Property Calculations

We're thrilled to announce that Promethium now supports Thermodynamic Property calculations. This feature allows users to calculate key properties such as Gibbs Free Energy, Enthalpy, Entropy, Internal Energy, and Heat Capacity. The platform provides values for Electronic, Vibrational, Rotational, and Translational energies, both in the results screen and as downloadable files. We've also included options to toggle units between SI (Joules), Calories, and Atomic (Hartree) units.

This functionality is available in multiple workflows including Geometry Optimization, Transition State Optimization, and Reactant-Product Transition State Optimization. 

Users can easily enable this feature by checking the “Compute Thermodynamic Properties” box at the bottom of each input form. At this time, users need to input temperature/pressure pairs before the calculation, but we're working on integrating more user-friendly temperature/pressure settings post-calculation.

Left: Ability to enable Thermodynamic Property calculations via the GUI
Right: Thermodynamic Properties displayed in the workflow results

Improved Charge & Multiplicity Handling

For batch submissions, e.g. submitting 100 conformer searches at the same time, Promethium now allows the setting of each molecule's charge and multiplicity values.

In the GUI, capabilities include setting global values and modifying values for an individual file, all visible in an easily digestible, summarized format. The platform also cross-checks whether the inputs are sensible and notifies the user if incorrect values are entered.

The image below shows an example of the UI for setting charge and multiplicity for each molecule.

IR and Raman intensities

Promethium's capabilities now extend to computing IR (Infrared) and Raman intensities. Users can activate this feature in the GUI by checking the respective boxes or by updating their SDK and API commands.

Left: Ability to enable IR and Raman calculations via the GUI
Right: IR and Raman Intensities displayed in the workflow results

Other updates:

  • UKS for Analytic Hessian calculations is now available
  • Workflow Restart with Edits: We understand that users often want to submit a new workflow using a slightly modified version of a previously completed workflow's configuration. To save users' time, we've introduced a "start new workflow from this config" feature. This functionality, accessible via a button on the workflow history and results pages, allows users to copy the input file and configuration from a previously completed workflow into an advanced editor mode for modification and resubmission.

Near-Term Product Roadmap

  • (F-)SAPT calculations
  • Faster conformer searches
  • And many more, including an advanced Reaction Path Optimization workflow, so stay tuned.

We're eager to hear your feedback and answer any questions. Please feel free to reach out at promethium@qcware.com or contact your sales representative. Your input helps us continuously improve and tailor our platform to your needs.

For further information or to schedule a demo, please visit our website or contact us directly.

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