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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 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 hcn.xyz containing the xyz coordinates.
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$ cat << EOF > hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.">
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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 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 hcn.xyz containing the xyz coordinates.
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$ cat << EOF > hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.">
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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 Here is an example of a few commands …">
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<h1>QP terminal</h1>
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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>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>hcn.xyz</code> containing the <em>xyz</em> coordinates.</p>
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<pre><code>$ cat << EOF > hcn.xyz
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3
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HCN molecule
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C 0.0 0.0 0.0
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H 0.0 0.0 1.064
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N 0.0 0.0 -1.156
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EOF
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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 6-31g hcn.xyz -o hcn
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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. Now freeze the core electrons:</p>
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<pre><code>qp set_frozen_core
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</code></pre>
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<p>And run the CIPSI calculation in the valence 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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