Analyze the results of quantum chemistry (DFT) calculations.

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

The following analyses are available:

• Charge Decomposition Analysis (CDA)
• Mayer's Bond Orders
• Overlap Population Analysis (OPA)
• C-squared Population Analysis (SCPA)
• Mulliken Population Analysis (MPA)

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.

· Fragment Analysis

What's new in this release

• Switch to numpy 1.0.2 and openbabel 2.1.1
• ORCA support
• Name change to QMForge

· Uses cclib built from the 0.8 branch + unreleased ORCA parser...