mopac

linux

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.

More info →

Options (1)

-f, --followboolean

Minimal working example with HF that writes to the current directory and streams the output file

Example:

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

Examples (2)

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

made by @shridhargupta | data from tldr-pages