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. This version is the first release on CNET Download.com.
What's new in this version:
This version is the first release on CNET Download.com.