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QMForge 2.1

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


Last Week downloads: 0
Total downloads: 183
  • Last Updated: Aug 24, 2009
  • License: GPL Free
  • OS: Windows XP/2000/98
  • Requirements: No special requirements

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4 out of 5 based on 1 ratings for QMForge 2.1

For QMForge 2.1Publisher's description


QMForge is a Photo & Image software developed by Adam Tenderholt. After our trial and test, the software is proved to be official, secure and free. Here is the official description for QMForge:

EditByBSEditor: 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.

There are still some analyses that QMForge doesn't do, so if it doesn't address your needs, check out AOMix (or shoot me an email and we'll talk).

Version 2.1

Name change to QMForge
ORCA support
Switch to numpy 1.0.2 and openbabel 2.1.1
Uses cclib built from the 0.8 branch + unreleased ORCA parser.
you can free download QMForge 2.1 now.


Please be aware that Brothersoft do not supply any crack, patches, serial numbers or keygen for QMForge,and please consult directly with program authors for any problem with QMForge.