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Co-authored-by: Sebastiaan Speck <12570668+sebastiaanspeck@users.noreply.github.com> Co-authored-by: K.B.Dharun Krishna <kbdharunkrishna@gmail.com> Co-authored-by: spageektti <git@spageektti.cc>
12 lines
553 B
Markdown
12 lines
553 B
Markdown
# 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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`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 test.out`
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