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