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 with improved user-experience and enhanced reliability of calculations. These are facilitated by the QEC python GUI interfacing with both the Molpro quantum chemistry package for molecular target setups and the advanced UKRmol+ codes to generate accurate cross-sections.

Therefore Quantemol-EC is offering a synergy between two sophisticated quantum chemistry tools packaged in a remarkably easy to use interface. It is a radical update to our well established in the community tool  Quantemol-N software. 

QEC distinctive improvements and new functionalities feature:

– V1 (2019):

  • automatic generation of configurations
  • automatic detection of symmetry
  • automatic handling of degenerate states
  • more accurate ionisation cross section 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 more about the software 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**
  • Rotational excitation cross-sections

** features not present in standard R-matrix codes

What are the key advantages of Quantemol-EC?

  • Unique data can be calculated for various molecules and ions which cannot be obtained otherwise experimentally or other methods
  • The expert system is an umbrella environment covering different calculation methods (R-Matrix, SCOP, BEf etc) and delivering results for all energy regions with only one input set up required for a particular molecule.  
  • Only robust and validated methods are used to obtain results 
  • Exceptionally easy to use interface to set up calculations, view the results and export the data (see our tutorial here)
  • Results are presented in a flexible, user-friendly form and assistance provided for easy conversion to the publication format
  • Proactive support is available from the experts and no need to browse forums with hope for an answer to your question
  • Quantemol-EC is MPI and openMP parallelisation compatible.
  •  QEC includes a large suite of molecular examples (currently ~10) 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)

Underlying Code Development

UKRmol+ is developed by a group of academic researchers UK-AMOR and available for download here:

Inner region codes including GTOLib: https://zenodo.org/record/2630496#.XXZkWZwo8eM
Outer region codes: https://zenodo.org/record/3371124#.XXZkoZwo8eM

Read more about the code in the recent publication:

UKRmol+: A suite for modelling of electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method“, Z. Masin, J. Benda, J. Gorfinkiel, A. Harvey, J. Tennyson,

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. You will need Molpro to operate the full version of the software.