Release Notes
January 2018, Release 6.0 (new)- Use of Molpro Orbitals for calculation of the wavefunctions not only ground state but excited state electron configuration giving more precise results for inelastic collision calculations (the feature requires user have a Molpro software licence, you can contact Quantemol to receive a full package or contact Molpro separately)
- SEP (alternative to HF and CI calculation model to enable high precision in calculation of the resonances i.e. providing a better estimation of dissociative attachment)
- Dynamic clean ( calculation memory footprint optimisation)
- Arrhenius parameters useful for plasma modeling input
- SCOP improvement: improved calculation of charged densities and better calculation of rotationally resolved total cross sections and differential cross sections at high energies
- SCATCI revised in R-Matix: electron configurations calculation optimised allowing for larger molecule calculations
- Added SCOP functionality in order to enable calculations for high energy scattering electron
- Geometry calculation bug fix
- Molecular orbitals calculations optimised in R-matrix
- Improvements to Molpro integration
- Bug fix so custom basis sets can be used with MolPro Orbitals
- Bug fix to improve photoionisation calculations in with certain point groups
- Bug fix to improve Static Exchange Hartree Fock calculations
- Improvement to options to include excited states in calculation. Improvements makes inclusion of excited states for all symmetries more efficient and balanced
- Addition of option to receive push notifications of calculations status to mobile phones and tablets
- Option added to automatically delete all fort files created by a calculation to reduce memory footprint of calculation
- Output to terminal created by calculation tidied up and output added to ease debugging of specific calculations. Automated naming of calculations tidied to improve clarity
- Results viewer improvement
- PolyDCS calculations improvement, better handling of asymmetric molecules
- Ground state electrons configuration calculation improvement
- Optional module: Photoionisation for orientated molecules
- Function enabling calculation of cross sections for isotopes
- Facility to put experimental ionisation energy
- Prompts suggesting what publications should be used for referencing in your publications
- Facility to add target scattering thresholds manually
- Optional Module: Photoionisation for non-orientated molecules
- Optional module: Quantemol-N express
- Molpro incorporated into Quantemol-N ability to change a few extra calculation parameters (including the number of virtual orbitals)
- Ability to freeze a larger number of orbitals – aiding large molecule calculations (significantly reducing the calculation time at only a minor compromise of result quality)
- Rotational excitation cross-sections calculations
- Aligned molecules cross sections calculations
- Momentum transfer cross-section calculations
- Updated R-matrix codes including parallel SCATCI (which significantly reduce calculation times on multicore machines)
- Extension of electronic excitation cross-section to high electron energies, using BEF model
- Atomic cross-sections calculations
- Calculations can be now carried out from the command line
- A refined and updated tutorial system for novice users