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QMForge 2.1

Tools for Converting Output from QM Calculations Into Something More Useful.

License / Price:
GPL / Free
Last Updated:
2009-08-24
Operating System:
Mac OS X
Publisher:
Adam Tenderholt

Description of QMForge 2.1

BSEditor: QMForge is a program used to analyze the results of Quantum chemistry (DFT) calculations. Gaussian 98/03, ADF, GAMESS (US), GAMESS (UK), PC-GAMESS, Jaguar, and ORCA files are supported (see below). The following analyses are available:

Mulliken Population Analysis (MPA)
C-squared Population Analysis (SCPA)
Overlap Population Analysis (OPA)
Mayer's Bond Orders
Charge Decomposition Analysis (CDA)
Fragment Analysis
MPA, CSPA, and OPA require a user-defined set of fragments, and prints the percent contributions those fragments make towards each molecular orbital in the molecule. Mayer's bond orders calculates the bond orders between each pair of atoms in the molecule. CDA and Fragment Analysis require three or more calculations (one for the entire molecule, and two fragment calculations), and provide information about the bonding interactions between fragments.

QMForge is the direct descendent of PyMOlyze, which was inspired by the console-based, (originally) Windows-only program AOMix that has features including (and in addition to) those listed above. I initially wrote PyMOlyze because I wanted a user-friendly (ie. graphical) Linux program to do MPA for each molecular orbital of Gaussian calculations. I extended it to handle files from geometry optimizations because I found myself wishing I could translate and rotate the optimized structure and save that as an XYZ file. Now, it has been renamed QMForge, and I use it for almost everything except making molecular orbital pictures and diagrams.

New Features

QMForge depends on OpenBabel which doesn't always load correctly on some Windows XP systems. If you Get an error like "DLL load failed: This application has failed to start because the application configuration is incorrect. Reinstalling the application may fix this problem." when trying to start QMForge on Windows, download and install the Microsoft Visual C++ 2005 Redistributable Package.

Requirements: Mac OS X 10.5 or higher
Platform: PowerPC / Intel

Download QMForge 2.1

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