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<title>Full-CI calculation</title>
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<meta name="description" content="Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file.">
<meta property="og:description" content="Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file.">
<meta name="twitter:description" content="Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the …">
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<h1>Full-CI calculation</h1>
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Posted on February 5, 2019
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Video FCI
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<ol>
<li>Enter in qpsh mode for auto completion</li>
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<pre><code class="language-bash">~/your_path_to_qp/bin/qpsh
</code></pre>
<ol>
<li>Create an EZFIO DATA BASE from .xyz</li>
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<pre><code class="language-bash">qp create_ezfio -b 6-31g hcn.xyz
# output:: hcn.ezfio DATA BASE
</code></pre>
<ol>
<li>Run a HF calculation on the EZFIO</li>
</ol>
<pre><code class="language-bash">qp run scf | tee output_file.scf.out
# output:: create MO basis in the EZFIO
</code></pre>
<ol>
<li>Freeze the <em>1s</em> orbitals in the EZFIO</li>
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<pre><code class="language-bash">qp set_frozen_core
</code></pre>
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<li>Run the CIPSI algorithm on the EZFIO</li>
</ol>
<pre><code class="language-bash">qp run fci | tee output_file.fci.out
</code></pre>
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<li>Check the CONVERGENCE of the ENERGY</li>
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<pre><code class="language-bash">qp_e_conv_fci hcn.ezfio
# output:: hcn.ezfio.1.conv and pdf
</code></pre>
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