QMForge

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

Mac OS X: Assigning fragments for population analysis

Mac OS X: Analyzing a geometry optimization

Mac OS X: Analyzing frequency calculation

Project Activity

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License

GNU General Public License version 2.0 (GPLv2)

Follow QMForge

QMForge Web Site

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gtg462w Posted 2013-11-10

Neat app
saramills Posted 2013-06-22

Thanks for software and updates.

1 user found this review helpful.

Additional Project Details

Languages

English

Intended Audience

Science/Research

User Interface

OpenGL, Qt

Programming Language

Python

Related Categories

Python Molecular Science Software, Python Chemistry Software, Python Physics Software

Registered

2007-09-13

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