Download Quantemol-EC 2021 v1.2 + license
Quantemol-EC software (QEC ) download quantum chemistry tools packaged with crack and license is a 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.
Quantemol-EC (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.
Key features of Quantemol-EC software:
- 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
- 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
Quantemol-EC (QEC) software details:
- File size: 345 MB
- Operating system: Linux
- Activation with: License
- License type: multiuser (unlimited PCs)
