Programs

qccompute runs programs; everything specific to a program lives in its qccodec codec. The qccodec documentation has a page for each supported program, explaining how a ProgramInput maps onto it (keywords, solvent, parallelism, quirks), with a complete, runnable example script for every calculation type:

• CREST
• geomeTRIC
• ORCA
• Psi4
• TeraChem and its servers
• xtb

Program-specific decode options are passed as compute(input_data, options={...}); each codec declares what it accepts in codec.options. A program not on PATH, or shadowed by another command of the same name, is selected with compute(..., executables={"orca": "/path/to/orca"}) or the environment variable QCCOMPUTE_<PROGRAM>_EXECUTABLE.

Programs qccodec doesn't support yet can be run by writing a codec in your own script; see Custom codec.