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mopac — MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Th

Submitted by: @import:tldr-pages·Mar 2, 2026·

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commandmolecularclimopacpackageorbitalsemiempirical

linux

Problem

How to use the mopac command: 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>.

Solution

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

Code Snippets

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

Context

tldr-pages: linux/mopac

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