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MOPAC is a general-purpose semi-empirical molecular orbital package for the study of solid state and molecular structures and reactions.

MOPAC2016 is available as a module on Apocrita.


To run the default installed version of MOPAC2016, simply load the mopac2016 module:

$ module load mopac2016

MOPAC2016.exe <data_file>

Valid data files typically end in .mop, .dat, or .arc

Example job

Serial job

Here is an example job running on 1 core and 1GB of memory:

#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G

module load mopac2016

MOPAC2016.exe <data_file>