Mopac
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Description
MOPAC[1], the Molecular Orbital PACkage, is software for performing quantum chemistry calculations based on semiempirical thermochemistry models (e.g. AM1, PM3, PM6, PM7). MOPAC has been under active development since 1981, led by James J. P. Stewart.
[1] James J. P. Stewart. MOPAC: A semiempirical molecular orbital program. Journal of Computer-Aided Molecular Design, 4(1):1–103, 1990. URL: https://doi.org/10.1007/BF00128336, doi:10.1007/BF00128336.
Environment Modules
Run module spider Mopac to find out what environment modules are available for this application.
System Variables
- HPC_MOPAC_DIR - installation directory
- HPC_MOPAC_BIN - binary directory