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tldr/pages/linux/mopac.md
Acetylsalicylsaeure f3d405a1e3
mopac: add page (#13122) 
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>
2024-06-24 21:31:25 +02:00

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mopac

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. More information: https://github.com/openmopac/mopac.

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

mopac {{path/to/input_file}}

  • 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 -f test.out