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 (March 2021)
– non-resonant vibrational excitations for ions and neutrals
– effective core potentials for ionisation cross sections
View our 2022 Quantemol-EC brochure and read 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.
Vibrational Excitation/Dissociative recombination
“Dissociative Recombination of Highly Symmetric Polyatomic Ions“
N. Douguet, A.Orel, C Greene, and V. Kokoouline, Phys. Rev. Lett. 108, 023202 (2012)
“Theoretical study of dissociative recombination and vibrational excitation of the BF2+ ion by an electron impact“
V. Kokoouline, M. Ayouz, J. Z. Mezei, K. Hassouni and I. Schneider, Plasma Sources Science and Technology, Volume 27, Number 11 (2018)
“Dissociative recombination of CH2NH2+: a crucial link with interstellar methanimine and Titan ammonia“
C H Yuen, M A Ayouz, N Balucani, C Ceccarelli, I F Schneider, V Kokoouline, RAS, Volume 484, Issue 1, (2019)
“Dissociative electron recombination of NH2CHOH+ and implications for interstellar formamide abundance”
M A Ayouz, C H Yuen, N Balucani, C Ceccarelli, I F Schneider, V Kokoouline, Monthly Notices of the Royal Astronomical Society, Volume 490, Issue 1, (2019)
Quantemol-EC Free trial request form:
The free trial version requires a Molpro licence. You can acquire a molpro free trial HERE. For any further queries please contact us at support@quantemol.com.