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QMForge

Posted on by Robin Ding Leave a comment Chemistry, Molecular Science, Physics
5.0

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 the webpage for more info

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Website http://qmforge.sourceforge.net
Tags
License GNU General Public License version 2.0 (GPLv2)
Platform Linux Mac Windows
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