OVERVIEW
The PyFrag 2019 program (see also SCM's website) is designed to facilitate the analysis of reaction mechanisms in a more efficient and user-friendly way. It facilitates the characterization of reaction mechanisms in terms of the intrinsic properties, such as strain and interaction, of the reactants. This approach is routinely applied in the TheoCheM Group to understand numerous organic, inorganic, and biomolecular reactions/processes.
FEATURES
Automation
Management of multiple parallel calculations to automatically find a reaction path
Visualization
Monitoring of the entire computational process along with the extraction and plotting of relevant information from large amounts of data
Analysis
Analysis and presentation of these data in a clear and informative way
INFORMATION
Insights you can uncover
The activation strain and canonical energy decomposition analysis results that are generated relate the characteristics of the potential energy surface in terms of intrinsic properties of the fragment species:
Bond energies
Strain energies
Interaction energies
EDA terms
Orbital overlaps
Orbital energies
Gross populations
Voronoi Deformation Density charges
COMPATIBILITY
One Analysis Platform, Multiple Engines
Whether your calculations are performed with ADF, ORCA, Gaussian, or TURBOMOLE, PyFrag 2019 provides a unified framework for extracting detailed chemical insights.
REQUIRED CITATIONS
How to Cite PyFrag 2019
Using PyFrag 2019 in your research? Please reference the publications below in any resulting articles, reports, theses, or presentations.