QMForge

QMForge is a program used to analyze the results of quantum chemistry (DFT) calculations.

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. What's New in This Release: [ read full changelog ]

· 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