MOPAC

MOPAC[17] is a software for quantum chemical calculations based on semi-empirical thermochemical models (such as AM1, PM3, PM6, PM7).

Note

This installation document has been written and tested multiple times. If installation issues arise, please check the system environment and ensure no steps were missed due to carelessness. Environments are loaded temporarily; if the connection is interrupted, reload the environment before compiling. This document applies only to the software versions specified herein; any updates are for reference only.

Environment loading

module load intel/2022 intelmpi/2022 cmake/3.21.1 

Mopac

# https://github.com/openmopac/mopac/releases
tar -xf mopac-22.1.1.tar.gz
cd mopac-22.1.1/
mkdir build
cd build
cmake CC=mpiicc CXX=mpiicpc FC=mpiifort ../
make