Q&A_QEC: How easy is it to use QEC software?

Q: How easy is it to use QEC? A: QEC is designed to be highly user-friendly, and provides an easy to use graphical user interface (GUI) through which users are prompted to enter quantities required for their calculations. A tutorial on how to run a QEC calculation may...

New Series of Posts: Q&A

Quantemol team has been rather busy recently with active preparation of software releases for QVT (available) and QEC (coming soon) and due to several new customers joining this summer. We always welcome active users and their questions have inspired us to create a...

Q&A_QEC: Rotational Cross section Data

Q: How rotational cross section data is calculated in QEC and where can I find the results? A: QEC plots the summed cross-sections of all transitions calculated in the PolyDCS module, but not the cross-sections for the individual processes. You can find the detailed...

Q&A_QEC: Vertical Excitation Energy Cutoff

Q: What is the difference between the vertical excitation energy cutoff, start energy and end energy in close coupling (CC) calculations in QEC? A: The start and end energy grid define the energies of the incoming scattering electron. The vertical energy cutoff...

Q&A_QEC: Pseudo and real resonances

Q: How to distinguishes between a real resonance and pseudo resonance in QuantemolEC results? The resonance parameters are produced as a part of the #QuantemolEC output, based on RESON module results. Read more about RESON here: Tennyson, J., & Noble, C. J....