semi_emp.py Command Help

Command: $SCHRODINGER/run semi_emp.py

usage: $SCHRODINGER/run semi_emp.py  [-h] [-method METHOD]
                                     [-keywords KEYWORDS] [-geopt | -nogeopt]
                                     [-plotMO PLOTMO] [-gridres GRIDRES]
                                     [-gridext GRIDEXT] [-jobname JOBNAME]
                                     [-no_subjob_files] [-return_all_structs]
                                     [-energy_only] [-NOJOBID] [-WAIT]
                                     infiles [infiles ...]

Run MOPAC on an input file or files. The files can be either MOPAC input files
or general structure input files, but these two cannot be mixed in one
invocation. When the files are MOPAC input files, no command-line calculation
arguments are allowed - the file itself must specify the calculation
parameters. MOPAC files are recognized by the ".mop" (or ".dat") suffix.

positional arguments:
  infiles              Specify one or more input files.

options:
  -h, --help           show this help message and exit
  -method METHOD       Specify the method to be used. Choices are AM1, MNDO,
                       MNDOD, PM3, PM6, PM6-D3, PM6-DH+, PM6-DH2, PM6-DH2X,
                       PM6-D3H4, PM6-D3H4X, PM7, PM7-TS, RM1; default is RM1.
  -keywords KEYWORDS   String to specify additional MOPAC keywords.
  -geopt               Run a geometry optimization (default).
  -nogeopt             Do not run a geometry optimization.
  -plotMO PLOTMO       Plot <n> MOs around the HOMO/LUMO gap.
  -gridres GRIDRES     Grid resolution for plots (default 5.0 pts/angstrom).
  -gridext GRIDEXT     Grid size beyond the nuclei (default 3.5 angstrom).
  -jobname JOBNAME     Specify a jobname for .log and .out files.
  -no_subjob_files     Do not return subjob output files to launch directory.
  -return_all_structs  Return input structures of failed subjobs in out .mae.
  -energy_only         Only record energy from MOPAC job. Useful for fast
                       screening.
  -NOJOBID             Run without Jobcontrol.
  -WAIT                Wait for job to finish before returning prompt.