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QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available.
See https://qmforge.net for more info.
Features
- Analyze electronic structure (Mulliken, C-squared, and Lowdin Population Analyses)
- Mayer's Bond Orders
- Charge Decomposition Analysis (CDA)
- Fragment Analysis
- Extract the steps along a geometry optimization
- Animate the Normal Modes of a frequency calculation and save as an animated GIF
- Plot and save the energies/intensities of a frequency calculation
- Plot and save the results of an Excited State (e.g. TD-DFT) calculation
Project Samples
License
GNU General Public License version 2.0 (GPLv2)Follow QMForge
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