Quantemol-EC


Quantemol-EC is a new generation highly automated software to calculate electron-molecule scattering cross sections using a suite of new R-matrix codes. The QEC python GUI interfaces to both the Molpro quantum chemistry package for molecular target setups and the sophisticated UKRmol+ codes to generate accurate and reliable cross-sections

Quantemol-EC is offering additional features to Quantemol-N software:
– V1 (2019):

  • automatic generation of configurations
  • automatic detection of symmetry
  • automatic handling of degenerate states
  • more accurate ionisation crosssection calculations
  • summary with the results and the level of theory used to generate the results in order to help your understanding and publication
  • access to the most recent version of R-matrix code

– V2: dissociative recombination estimations and branching ratio estimations. (2020)
– V3: vibrational excitations for ions (2020)
– V3: effective core potentials (2020)
– V4: vibrational excitations for neutrals (2021)

View our 2019 Quantemol-EC brochure and read about it in Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-matrix Method. Cooper, B.; Tudorovskaya, M.; Mohr, S.; O’Hare, A.; Hanicinec, M.; Dzarasova, A.; Gorfinkiel, J.; Benda, J.; Masin, Z.; Al-Refaie, A.; Knowles, P.; Tennyson, J.

What does the Quantemol-EC do?

Calculates a variety of observables for electron
molecule collisions including:

  • Zero – high electron energy extension for all cross sections **
  • Elastic cross-sections
  • Electronic excitation cross-sections
  • Super-elastic cross-sections
  • Quenching cross-sections
  • Electron impact dissociation
  • Scattering reaction rate
  • Arrhenius parameters for reaction rates
  • Resonance parameters
  • Estimate dissociative electron attachment**
  • Differential cross-sections
  • Momentum transfer cross-sections
  • Electron impact ionisation at all energies**
  • Cross-sections for oriented molecules
  • Rotational excitation cross-sections
  • Calculations for isotopes
  • Integration with Molpro

** features not present in standard R-matrix codes

What are the key advantages of Quantemol-EC?

  • Results presented in a flexible, user-friendly form
  • Quantemol-EC is MPI and openMP parallelisation compatible. QEC includes a large suite of molecular examples (currently ~40) and the user can get started immediately.

What range of problems can be tackled with Quantemol-EC?

  • Closed shell molecules
  • Open shell molecules, radicals
  • Neutral and positively charged species
  • Large molecules (up to 25 atoms, preferably lighter than Ar)

Quantemol-EC Free trial request form:

The free trial version is limited to running examples only and does not require Molpro licence. The advanced version trial can be discussed with our team on sales@quantemol.com