Compiling the Linux Version of MultiWFN from Source on Fedora 42

Reasons to recommend the Fedora series: speed and stability are the main factors.The Linux Kernel has been updated to 6.15.3-200.fc42.x86_64Multiwfn is a very powerful program for realizing electronic wavefunction analysis, which is a key ingredient of quantum chemistry. Multiwfn is free, open-source, highly efficient, very user-friendly, and flexible; it supports almost all of the most important wavefunction analysis methods.In China, there is a dedicated website established by Professor Lu.GitHub URL: https://github.com/ruixingw/Multiwfn-mirrorCompilation process:1—Install necessary supporting components: gcc and motif-dev

sudo dnf -y install motif-dev

If you need to compile the GUI version, you also need to install the GLU component

sudo dnf -y install libGL-devel libGLU-devel

2–Compile the Intel OneAPI components and load

source /opt/intel/oneapi/setvars.sh -intel64

3–Download the source code and extract it4–Edit the Makefile

vi Makefile

Line 3:“OPT = -O2 ……” Replace both instances of ” -mkl” with “-qmkl”Line 12: “FC=ifort” change to “FC=ifx”Save and exit.5–Execute the compilation:

make -j

6–If you see the following code, the compilation is successful.

make[1]: Leaving directory '/opt/soft/Multiwfn_3.8_dev_src_Linux'

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Multiwfn has been successfully built!

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