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:

- Mulliken Population Analysis (MPA)
- C-squared Population Analysis (CSPA)
- Löwdin Population Analysis (LPA)
- Overlap Population Analysis (OPA)
- Mayer's Bond Orders
- Charge Decomposition Analysis (CDA)
- Fragment Analysis

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:

- Extract the steps along a geometry optimization,
- Extract the steps from a relaxed geometry optimization (i.e. scan coordinate),
- Animate the Normal Modes of a frequency calculation and save as an animated GIF,
- Plot and save the energies/intensities of a frequency calculation, and
- Plot and save the results of an Excited State (e.g. TD-DFT) calculation.

$25

$25

QMForge can be cited however you feel appropriate, although I recommend ONE of the following:

- Tenderholt, Adam L. QMForge, Version 3.1, https://qmforge.net.
- Tenderholt, Adam L. "QMForge: A Program to Analyze Quantum Chemistry Calculations", Version 3.1, https://qmforge.net.

Of course, citation requirements vary from journal to journal, so adjust the above as necessary.

Last modified Sep 2021

Adam Tenderholt

webmaster@qmforge.net