2024-06-24 21:31:25 +02:00
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# mopac
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> MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.
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> More information: <https://github.com/openmopac/mopac>.
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- Perform calculations according to an input file (`.mop`, `.dat`, and `.arc`):
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`mopac {{path/to/input_file}}`
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- Minimal working example with HF that writes to the current directory and streams the output file:
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2025-04-20 00:21:53 +03:00
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`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 {{[-f|--follow]}} test.out`
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