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<meta name="description" content="Full-CI calculation 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="Full-CI calculation 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.">
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<h1>Full-CI</h1>
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Posted on February 5, 2019
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<h1 id="full-ci-calculation">Full-CI calculation</h1>
<div style="position: relative; padding-bottom: 56.25%; height: 0; overflow: hidden;">
<iframe src="//www.youtube.com/embed/KIl_xq-NRLo" style="position: absolute; top: 0; left: 0; width: 100%; height: 100%; border:0;" allowfullscreen title="YouTube Video"></iframe>
</div>
<ol>
<li>Enter in qpsh mode for auto completion</li>
</ol>
<pre><code class="language-bash">~/your_path_to_qp/bin/qpsh
</code></pre>
<ol>
<li>Create an EZFIO DATA BASE from .xyz</li>
</ol>
<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>
</ol>
<pre><code class="language-bash">qp set_frozen_core
</code></pre>
<ol>
<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>
<ol>
<li>Check the CONVERGENCE of the ENERGY</li>
</ol>
<pre><code class="language-bash">qp_e_conv_fci hcn.ezfio
# output:: hcn.ezfio.1.conv and pdf
</code></pre>
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<h1 id="hartree-fock-calculation">Hartree-Fock calculation</h1>
<div style="position: relative; padding-bottom: 56.25%; height: 0; overflow: hidden;">
<iframe src="//www.youtube.com/embed/KIl_xq-NRLo" style="position: absolute; top: 0; left: 0; width: 100%; height: 100%; border:0;" allowfullscreen title="YouTube Video"></iframe>
</div>
<ol>
<li>Enter in qpsh mode for auto completion</li>
</ol>
<pre><code class="language-bash">~/your_path_to_qp/bin/qpsh
</code></pre>
<ol>
<li>Create an EZFIO DATA BASE from .xyz</li>
</ol>
<pre><code class="language-bash">qp create_ezfio -b 6-31g hcn.xyz
</code></pre>
<ol>
<li>Run a HF calculation on the EZFIO and put the output in a file</li>
</ol>
<pre><code class="language-bash">qp run scf | tee hcn.ezfio.scf.out
</code></pre>
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<a href="https://quantumpackage.github.io/qp2">Quantum Package</a>
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<h2 class="post-title">Full-CI</h2>
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<p class="post-meta">
Posted on February 5, 2019
</p>
<div class="post-entry">
Full-CI calculation 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.
<a href="https://quantumpackage.github.io/qp2/post/full-ci/" class="post-read-more">[Read More]</a>
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<a href="https://quantumpackage.github.io/qp2/post/hartree-fock/">
<h2 class="post-title">Video Tutorials</h2>
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Posted on February 4, 2019
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<hr />
<h1 id="hartree-fock-calculation">Hartree-Fock calculation</h1>
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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>
</ol>
<pre><code class="language-bash">qp create_ezfio -b 6-31g hcn.xyz
</code></pre>
<ol>
<li>Run a HF calculation on the EZFIO and put the output in a file</li>
</ol>
<pre><code class="language-bash">qp run scf | tee hcn.ezfio.scf.out
</code></pre>
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</article>
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<a href="https://quantumpackage.github.io/qp2/post/installation/">
<h2 class="post-title">Video Tutorials</h2>
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<p class="post-meta">
Posted on February 3, 2019
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<div class="post-entry">
Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables
<a href="https://quantumpackage.github.io/qp2/post/installation/" class="post-read-more">[Read More]</a>
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<title>Full-CI</title>
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<pubDate>Tue, 05 Feb 2019 16:39:50 +0100</pubDate>
<author>quantum.package@gmail.com</author>
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<description>Full-CI calculation 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.</description>
</item>
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<title>Video Tutorials</title>
<link>https://quantumpackage.github.io/qp2/post/hartree-fock/</link>
<pubDate>Mon, 04 Feb 2019 16:39:50 +0100</pubDate>
<author>quantum.package@gmail.com</author>
<guid>https://quantumpackage.github.io/qp2/post/hartree-fock/</guid>
<description> Hartree-Fock calculation 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 Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out </description>
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<description>Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables</description>
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<h1 id="installation">Installation</h1>
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<li>Download the source files</li>
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<pre><code class="language-bash">git clone https://github.com/QuantumPackage/qp2.git
</code></pre>
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<li>Install the dependencies</li>
</ol>
<pre><code class="language-bash">./configure # tells you what to install. See in INSTALL.rst
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<li><em>USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED</em></li>
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<li><p>The following libraries are needed for the ocaml package</p>
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<li>libncurses5-dev</li>
<li>pkg-config</li>
<li>libgmp3-dev</li>
<li>m4</li>
</ul></li>
<li><p>Once the smiling cow appears, load the environment variables</p></li>
</ol>
<pre><code class="language-bash">source quantum_package.rc
</code></pre>
<ol>
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