diff --git a/pages/linux/mopac.md b/pages/linux/mopac.md new file mode 100644 index 000000000..b752e260b --- /dev/null +++ b/pages/linux/mopac.md @@ -0,0 +1,12 @@ +# mopac + +> MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. +> More information: . + +- 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`