QMForge QMForge - Converting output from QM calculations into something more useful.
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calculation analysis chemistry quantum chemistry chemistry calculation fragment analysis

QMForge Description

QMForge - Converting output from QM calculations into something more useful. 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.Here are some key features of "QMForge":· Mulliken Population Analysis (MPA)· C-squared Population Analysis (SCPA)· Overlap Population Analysis (OPA)· Mayer's Bond Orders· Charge Decomposition Analysis (CDA)· Fragment AnalysisMPA, 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. The application was extended 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. What's New in This Release: · Minor feature enhancements including ORCA and Jaguar support, and add/remove atoms from the simple cartesian coordinate editor.

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