Download the Mac binary and unzip. If you see “cannot be opened because the developer cannot be verified,” override via:
xattr -d com.apple.quarantine Multiwfn
Multiwfn is updated frequently. Version 3.8 introduced several specific features (such as new options for IGM analysis, updated ADCH charge calculations, etc.). For a complete list of changes specific to 3.8, you can refer to the "Update history" or "Manual" available on the download page.
Why cite the 2012 paper for a 2020 software? In computational chemistry, it is standard practice to cite the methodology paper (2012) while specifying the software version used (e.g., "Calculations were performed using Multiwfn 3.8" followed by the citation). This gives credit to the creators for the core algorithms while allowing readers to identify the specific bug fixes or features present in version 3.8.
To ensure your download has not been tampered with:
Compare the output with the official hash posted on sobereva.com. multiwfn 3.8 download
If you want, I can:
Multiwfn 3.8 was formally released on January 7, 2026. It is a powerful, free, and open-source multifunctional wavefunction analysis program maintained by Tian Lu at the Beijing Kein Research Center for Natural Sciences. Download and Official Resources
The latest stable version can be downloaded directly from the Multiwfn Official Download Page. Official Website: sobereva.com/multiwfn
Alternative Link: A Mega net disk link is sometimes provided for users having trouble with the main site, though the official page remains the primary source for the most up-to-date files. Download the Mac binary and unzip
Documentation: A comprehensive manual and a "Quick Start" guide are available to help users navigate its hundreds of functions. New Features in Version 3.8
Version 3.8 introduces significant enhancements to its analysis capabilities:
High-Level Wavefunctions: Support for analyzing wavefunctions of very high levels, such as CCSD(T), CCSDT, and MP5, generated by ORCA 6.1.
Charge Fitting Constraints: A new option in the CHELPG and MK charge fitting interfaces allows fitted atomic charges to exactly reproduce the electric dipole moment calculated from the wavefunction. Multiwfn is updated frequently
Grid Data Processing: A new subfunction translates grid data along different axes, making it easier to center regions of interest for inspection.
Advanced Interaction Models: Support for the modified IGM (mIGM) and averaged modified IGM (amIGM) proposed by Tian Lu.
New Indices: Implementation of new aromaticity indices, including HOMAc and HOMER. Installation Notes Multiwfn is available for Windows, Linux, and macOS.
Multiwfn is maintained by Tian Lu (卢天) at Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com, 北京科音自然科学研究中心) 思想家公社
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