toc.html

<ul>
<li><a href="#introduction">Introduction</a></li>
<li><a href="#program-input">Program Input</a></li>
<ul>
<li><a href="#example-input-file">Example Input File</a></li>
<li><a href="#summary-of-input-options">Summary of Input Options</a></li>
</ul>
<ul>
<li><a href="#geometry-specification-and-optimization">Geometry Specification and Optimization</a></li>
<li><a href="#charge">Charge</a></li>
<li><a href="#step-size">Step Size</a></li>
<li><a href="#sleep-interval">Sleep Interval</a></li>
<li><a href="#job-limit-and-chunk-size">Job Limit and Chunk Size</a></li>
<ul>
<li><a href="#rules-of-thumb">Rules of Thumb</a></li>
</ul>
<li><a href="#coordinate-types">Coordinate Types</a></li>
<ul>
<li><a href="#cartesian-coordinates">Cartesian Coordinates</a></li>
<li><a href="#normal-coordinates">Normal Coordinates</a></li>
<li><a href="#symmetry-internal-coordinates">Symmetry-Internal Coordinates</a></li>
</ul>
<li><a href="#quantum-chemistry-program-types">Quantum Chemistry Program Types</a></li>
<li><a href="#queue-types">Queue Types</a></li>
<li><a href="#quantum-chemistry-program-templates">Quantum Chemistry Program Templates</a></li>
<ul>
<li><a href="#mopac">MOPAC</a></li>
<li><a href="#molpro">Molpro</a></li>
<li><a href="#cfour">CFOUR</a></li>
<li><a href="#dftb+">DFTB+</a></li>
</ul>
<li><a href="#queue-templates">Queue Templates</a></li>
<ul>
<li><a href="#pbs">PBS</a></li>
<ul>
<li><a href="#mopac-">MOPAC </a></li>
<li><a href="#molpro-">Molpro </a></li>
<li><a href="#cfour-">CFOUR </a></li>
<li><a href="#dftb+-">DFTB+ </a></li>
</ul>
<li><a href="#slurm">Slurm</a></li>
<ul>
<li><a href="#mopac--">MOPAC  </a></li>
<li><a href="#molpro--">Molpro  </a></li>
<li><a href="#cfour--">CFOUR  </a></li>
<li><a href="#dftb+--">DFTB+  </a></li>
</ul>
<li><a href="#local">Local</a></li>
<ul>
<li><a href="#mopac---">MOPAC   </a></li>
<li><a href="#dftb+---">DFTB+   </a></li>
<li><a href="#molpro---">Molpro   </a></li>
<li><a href="#cfour---">CFOUR   </a></li>
</ul>
</ul>
<li><a href="#derivative-types">Derivative Types</a></li>
<li><a href="#checkpoints">Checkpoints</a></li>
<li><a href="#atomic-masses">Atomic Masses</a></li>
<ul>
<li><a href="#example">Example</a></li>
</ul>
<li><a href="#dummy-atoms">Dummy Atoms</a></li>
<li><a href="#resuming-normal-coordinate-qffs">Resuming Normal Coordinate QFFs</a></li>
</ul>
<li><a href="#command-line-options">Command Line Options</a></li>
<li><a href="#qffbuddy">qffbuddy</a></li>
</ul>