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HTML
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<meta name="description" content="You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
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export EDITOR=vim You may need to tell your web browser you accept to load insecure scripts to see the terminal.
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Browser not compatible.
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Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
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First create a file named be.">
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<meta property="og:description" content="You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
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export EDITOR=vim You may need to tell your web browser you accept to load insecure scripts to see the terminal.
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Browser not compatible.
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Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
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First create a file named be.">
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<meta name="twitter:description" content="You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
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export EDITOR=vim You may need to tell your web …">
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<h1>QP terminal</h1>
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<article role="main" class="blog-post">
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<hr />
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<p>You can try <em>Quantum Package</em> in the terminal below.
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To configure the terminal for your favorite text editor,
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set the <code>EDITOR</code> environment variable:</p>
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<pre><code>export EDITOR=vim
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</code></pre>
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<p><strong>You may need to tell your web browser you accept to load insecure scripts to
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see the terminal</strong>.</p>
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<p><iframe id="shellframe" src="http://irssv2.ups-tlse.fr/siab/" width="800" height="600" frameBorder="1" scrolling="no">Browser not compatible.</iframe>
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</body></p>
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<p>Here is an example of a few commands you can run to
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get the Full-CI energy of the HCN molecule.</p>
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<p>First create a file named <code>be.zmt</code> containing the z-matrix of a Beryllium atom.</p>
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<pre><code>echo be > be.zmt
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</code></pre>
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<p>Create the EZFIO database as follows:</p>
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<pre><code>qp create_ezfio -b cc-pvtz be.zmt -o be
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</code></pre>
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<p>Run a Hartree-Fock calculation:</p>
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<pre><code>qp run scf | tee scf.out
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</code></pre>
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<p>The MOs are saved in the EZFIO database.</p>
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<p>Now run the CIPSI calculation in the full CI space:</p>
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<pre><code>qp run fci | tee fci.out
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</code></pre>
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<p>That’s it!</p>
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2019
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