QMForge is a program used to analyze the results of quantum chemistry (DFT) calculations.
Output log files from Gaussian 98/03/09/16, ADF, GAMESS (US), GAMESS (UK), PC-GAMESS, Jaguar, NWChem, ORCA, and QChem are supported (see below). The following analyses are available:
MPA, CSPA, LPA, 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 can also be used to:
QMForge can be cited however you feel appropriate, although I recommend ONE of the following:
Of course, citation requirements vary from journal to journal, so adjust the above as necessary.
Last modified Sep 2020