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tldr/pages/linux/mopac.md
Managor ae436c1b00
linux/*: add option placeholders (#16192) 
* batch1

* batch2

* batch3

* batch4

* Update matchpathcon.md

* Update pages/linux/arecord.md

Co-authored-by: Lena <126529524+acuteenvy@users.noreply.github.com>

* Update pages/linux/arecord.md

Co-authored-by: Lena <126529524+acuteenvy@users.noreply.github.com>

* Update pages/linux/arecord.md

Co-authored-by: Wiktor Perskawiec <git@spageektti.cc>

---------

Co-authored-by: Lena <126529524+acuteenvy@users.noreply.github.com>
Co-authored-by: Wiktor Perskawiec <git@spageektti.cc>
2025-04-19 21:21:53 +00:00

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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|--follow]}} test.out