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<h1>Hartree-Fock calculation</h1>
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Posted on February 4, 2019
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<ol>
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<li>Enter in qpsh mode for auto completion</li>
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</ol>
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<pre><code class="language-bash">~/your_path_to_qp/bin/qpsh
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</code></pre>
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<ol>
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<li>Create an EZFIO DATA BASE from .xyz</li>
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</ol>
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<pre><code class="language-bash">qp create_ezfio -b 6-31g hcn.xyz
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</code></pre>
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<ol>
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<li>Run a HF calculation on the EZFIO and put the output in a file</li>
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</ol>
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<pre><code class="language-bash">qp run scf | tee hcn.ezfio.scf.out
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</code></pre>
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