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42 lines (22 loc) · 743 Bytes
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=pod
=head1 SYNOPSIS
$QCHASM/Aaron/Aaron [options] jobname.in
=head1 OPTIONS
=over
=item B<--debug>
Runs all optimizations using the PM6 semi-empirical method with a wall time of 2 hours
=item B<--skip1>
Skips step 1, using template files only to do TS search
=item B<--nosub>
Builds .com files for the current step without submitting anything
=item B<--restart>
Restart AARON workflow. All failed and repeated conformers will be recoverd.
You should know what you are doing when using this flag!
=item B<--record>
The overwritten failed .log file will be saved for further examination
=item B<--sleep>
Sleeping time interval between neighboring circles
=item B<--short>
Use short wall time for all computations
=back
=cut