A new method for predicting nucleophilicity and electrophilicity of chemical bonds, based on the bond dual descriptor proposed in J. Math. Chem., 63, 1588 (2025), has been implemented. See Section 3.25.1 of the manual for an introduction and Section 4.22.5 for calculation examples.
Predicting IR, Raman, UV-Vis, and CD spectra. Essential Resources
Multiwfn 3.8 does not require a traditional wizard setup; it runs directly as a portable command-line application. However, configuration variables improve usability. For Windows Users multiwfn 3.8 download
Multiwfn 3.8 was officially released on January 7, 2026. Prior to the official release, development versions were frequently updated on the official website, with updates sometimes occurring multiple times per day.
Multiwfn can be run non-interactively using command-line arguments and input scripts. This is particularly useful for processing large numbers of files. See Sections 5.2 and 5.3 of the manual for detailed instructions. See Section 3
Multiwfn's functionality spans virtually all aspects of wavefunction analysis. Below are some of the most important analysis types and their practical applications.
Locates and analyzes critical points (Nuclear, Bond, Ring, and Cage Critical Points). However, configuration variables improve usability
The primary and most reliable source for the software is the maintained by the developer, Tian Lu: Official Website: sobereva.com/multiwfn Direct Download Page: sobereva.com/multiwfn/download.html 2. Available Versions
Disclaimer: Multiwfn is free for academic use, but proper citation of the software is necessary (Tian Lu, J. Chem. Phys., 161, 082503 (2024)).
Generate high-quality 2D and 3D plots of molecular orbitals, electron density, and electrostatic potential (ESP).
Multiwfn 3.8: The Ultimate Guide to Features and How to Download