Disclaimer: Multiwfn is provided "as is" with no warranty of correctness. The author does not hold responsibility for any consequences arising from the use of this program.
You can download the latest binaries and source code directly from the .
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.
At the time of this writing, the direct link pattern is: multiwfn 3.8 download
Highly recommended for beginners due to graphical stability. Ubuntu, CentOS, RedHat Multiwfn_3.8_bin_Linux.zip Full version featuring full GUI support via OpenGL/X11. Linux NoGUI Headless HPC Clusters Multiwfn_3.8_bin_Linux_noGUI.zip
What (Windows, Linux, or macOS) are you deploying this on?
Multiwfn does not require a traditional "installation" wizard. Simply download the .zip or .tar.gz file and extract it to a dedicated folder. Disclaimer: Multiwfn is provided "as is" with no
Multiwfn generates output files that can be visualized using VMD (Visual Molecular Dynamics), a free molecular visualization program. Together, Multiwfn and VMD enable the visualization of virtually all common physicochemical concepts and descriptors, including STM simulation data.
Source your profile ( source ~/.bashrc ) and launch the program by typing multiwfn . Supported Input File Formats
Input the path to your file (e.g., water.fchk ) when prompted. See Section 3
This article provides a comprehensive guide to Multiwfn 3.8, covering everything from download and installation to key features, usage examples, troubleshooting, and proper citation. Whether you're a seasoned user or new to the field, this guide will help you make the most of this remarkable program.
was formally released on January 7, 2026, and is available for download on the official Multiwfn website . This version introduces significant features like the modified IGM (mIGM) for interaction analysis, enhanced support for high-level wavefunctions (e.g., CCSD(T) via ORCA), and new aromaticity indices like HOMAc and HOMER . Essential Resources & Downloads
The developers also request that you cite the version number (3.8) and the website URL in the acknowledgments or methods section to ensure reproducibility.
Detailed analysis of molecular orbital composition. 5. Documentation and Support