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mopac

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. tldr-pages

On Linux

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Linux

from tldr-pages, CC BY 4.0

Perform calculations according to an input file (.mop, .dat, and .arc)

mopac path/to/input_fileIdentify

Run a minimal working example with HF that writes to the current directory and streams the output file

touch test.out; echo "PM7\n#comment\n\nH 0.95506 0.05781 -0.03133\nF 1.89426 0.05781 -0.03133" >test.mop; mopac test.mop & tail --follow test.outIdentify