Most wavefunction analysis tools are locked inside commercial suites (e.g., Gaussian’s built-in methods, ADF, or ORCA’s more advanced features). Multiwfn is for academic use. This has leveled the playing field, allowing researchers from smaller universities or developing countries to perform world-class analyses.
: Support for the Quantum Theory of Atoms in Molecules (QTAIM) , Non-Covalent Interaction (NCI) index, and Independent Gradient Model (IGM) to visualize and quantify chemical bonds and weak intermolecular forces. multiwfn