952e63ef222188ff04be084af2362a39df8b8e53,qcengine/programs/mopac.py,MopacHarness,build_input,#MopacHarness#Any#Any#Any#,108

Before Change

        env = os.environ.copy()
        env["MKL_NUM_THREADS"] = str(config.ncores)
        env["OMP_NUM_THREADS"] = str(config.ncores)
        print("\n".join(input_file))

        return {
            "command": ["mopac", "dispatch.mop"],

After Change

        else:
            pulay = " "

        unknown_keywords = keywords.keys() - {"ITER", "PULAY"}
        if unknown_keywords:
            raise InputError(f"Unknown keywords given to MOPAC: {unknown_keywords}")


        // 1SCF says not to compute a geometry optimization, always compute a gradient (free), and dump the aux file
        input_file.append(f"{method.upper()} "
                          f"CHARGE={input_model.molecule.molecular_charge} "
                          f"MS={(input_model.molecule.molecular_multiplicity-1)/2}&")
        input_file.append(f"1SCF GRADIENTS AUX(PRECISION=9, XP, XS, XW) A0{pulay} ITER={keywords["ITER"]}&")

Instances