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:
- 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
– V1.2: dissociative recombination estimations (fall 2020)
– non-resonant vibrational excitations for ions and neutrals
– effective core potentials for ionisation cross sections
– V2: effective core potentials for other processes (2021)
View our 2020 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.
“The speed with which you provided me a trial of QEC is greatly appreciated. I am very impressed with the software and plan to purchase it very soon.”
Dr Paul Adamson, Naval Research Laboratory , USA
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/ Quenching/De-excitation cross-sections
- Electron impact dissociation (subject to a target molecule’s details and customer support availability)
- 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 and a subject of RAM available on your workstation)
Underlying Code Development
UKRmol+ is developed by a group of academic researchers who are members of the UK-AMOR consortium 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
Inner region codes, including the GBTOlib library: https://zenodo.org/record/3371125
Outer region codes: https://zenodo.org/record/3452068
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.