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From the user point of view, Quantum Package proposes a stand-alone path to use optimized selected configuration interaction methods based on the CIPSI algorithm that can efficiently approcah full CI quality for relatively large systems.
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Download the source code Read the documentation Try it now in your web browser ">
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<meta property="og:description" content="Quantum Package is an open-source programming environment for quantum chemistry, which was built for developpers in order to help the design of new computational methods, especially in the field of wave function theory.
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From the user point of view, Quantum Package proposes a stand-alone path to use optimized selected configuration interaction methods based on the CIPSI algorithm that can efficiently approcah full CI quality for relatively large systems.
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Download the source code Read the documentation Try it now in your web browser ">
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<h1>Quantum Package</h1>
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<span class="page-subheading">A programming environment for wave function methods</span>
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<div class="page-heading">
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<h1>Quantum Package</h1>
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<hr class="small">
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<span class="page-subheading">A programming environment for wave function methods</span>
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</div>
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<p><em>Quantum Package</em> is an open-source programming environment for quantum
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chemistry, which was built for developpers in order to help the design of new
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computational methods, especially in the field of wave function theory.</p>
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<p>From the user point of view, <em>Quantum Package</em> proposes a stand-alone path to
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use optimized selected configuration interaction methods based on the CIPSI
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algorithm that can efficiently approcah full CI quality for relatively large
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systems.</p>
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<ul>
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<li><a href="http://github.com/QuantumPackage/qp2">Download the source code</a></li>
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<li><a href="https://quantum-package.readthedocs.io">Read the documentation</a></li>
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<li><a href="https://quantumpackage.github.io/qp2/page/try">Try it now in your web browser</a></li>
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</ul>
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</div>
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<article class="post-preview">
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<a href="https://quantumpackage.github.io/qp2/post/full-ci/">
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<h2 class="post-title">Full-CI calculation</h2>
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</a>
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<span class="post-meta">
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Posted on February 5, 2019
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</span>
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<div class="post-entry">
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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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<a href="https://quantumpackage.github.io/qp2/post/full-ci/" class="post-read-more">[Read More]</a>
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</div>
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</article>
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<article class="post-preview">
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<a href="https://quantumpackage.github.io/qp2/post/hartree-fock/">
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<h2 class="post-title">Hartree-Fock calculation</h2>
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</a>
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<span class="post-meta">
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Posted on February 4, 2019
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</span>
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<div class="post-entry">
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<hr />
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<div style="position: relative; padding-bottom: 56.25%; height: 0; overflow: hidden;">
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<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>
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</div>
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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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</div>
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</article>
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<article class="post-preview">
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<a href="https://quantumpackage.github.io/qp2/post/installation/">
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<h2 class="post-title">Installation</h2>
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</a>
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<span class="post-meta">
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Posted on February 3, 2019
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</span>
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<div class="post-entry">
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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
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zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables
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<a href="https://quantumpackage.github.io/qp2/post/installation/" class="post-read-more">[Read More]</a>
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2019
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