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Anthony Scemama 2019-01-25 11:57:24 +01:00
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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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<p><em>Quantum Package</em> 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.</p>
<p>From the user point of view, <em>Quantum Package</em> 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.</p>
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<?xml version="1.0" encoding="utf-8" standalone="yes" ?>
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<title>Quantum Package</title>
<link>https://quantumpackage.github.io/qp2/</link>
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<description>You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
export EDITOR=vim Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
First create a file named hcn.xyz containing the xyz coordinates.
$ cat &amp;lt;&amp;lt; EOF &amp;gt; hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.</description>
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<pubDate>Wed, 23 Jan 2019 22:33:52 +0100</pubDate>
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<guid>https://quantumpackage.github.io/qp2/page/tutorials/</guid>
<description> Installation </description>
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Posted on January 23, 2019
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You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
export EDITOR=vim Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
First create a file named hcn.xyz containing the xyz coordinates.
$ cat &lt;&lt; EOF &gt; hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.
<a href="https://quantumpackage.github.io/qp2/page/try/" class="post-read-more">[Read More]</a>
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Posted on January 23, 2019
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<h1 id="installation">Installation</h1>
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<description>You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
export EDITOR=vim Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
First create a file named hcn.xyz containing the xyz coordinates.
$ cat &amp;lt;&amp;lt; EOF &amp;gt; hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.</description>
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First create a file named hcn.xyz containing the xyz coordinates.
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<p>You can try <em>Quantum Package</em> in the terminal below.
To configure the terminal for your favorite text editor,
set the <code>EDITOR</code> environment variable:</p>
<pre><code>export EDITOR=vim
</code></pre>
<p>Here is an example of a few commands you can run to
get the Full-CI energy of the HCN molecule.</p>
<p>First create a file named <code>hcn.xyz</code> containing the <em>xyz</em> coordinates.</p>
<pre><code>$ cat &lt;&lt; EOF &gt; hcn.xyz
3
HCN molecule
C 0.0 0.0 0.0
H 0.0 0.0 1.064
N 0.0 0.0 -1.156
EOF
</code></pre>
<p>Create the EZFIO database as follows:</p>
<pre><code>qp create_ezfio -b 6-31g hcn.xyz -o hcn
</code></pre>
<p>Run a Hartree-Fock calculation:</p>
<pre><code>qp run SCF | tee scf.out
</code></pre>
<p>The MOs are saved in the EZFIO database. Now freeze the core electrons:</p>
<pre><code>qp set_frozen_core
</code></pre>
<p>And run the CIPSI calculation in the valence full CI space:</p>
<pre><code>qp run fci | tee fci.out
</code></pre>
<p>That&rsquo;s it!</p>
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<?xml version="1.0" encoding="utf-8" standalone="yes" ?>
<urlset xmlns="http://www.sitemaps.org/schemas/sitemap/0.9"
xmlns:xhtml="http://www.w3.org/1999/xhtml">
<url>
<loc>https://quantumpackage.github.io/qp2/page/try/</loc>
<lastmod>2019-01-23T22:35:00+01:00</lastmod>
</url>
<url>
<loc>https://quantumpackage.github.io/qp2/page/tutorials/</loc>
<lastmod>2019-01-23T22:33:52+01:00</lastmod>
</url>
<url>
<loc>https://quantumpackage.github.io/qp2/</loc>
<lastmod>2019-01-23T22:35:00+01:00</lastmod>
</url>
<url>
<loc>https://quantumpackage.github.io/qp2/categories/</loc>
<priority>0</priority>
</url>
<url>
<loc>https://quantumpackage.github.io/qp2/page/</loc>
<lastmod>2019-01-23T22:35:00+01:00</lastmod>
<priority>0</priority>
</url>
<url>
<loc>https://quantumpackage.github.io/qp2/tags/</loc>
<priority>0</priority>
</url>
</urlset>

2
Makefile → src/Makefile
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default:
hugo
hugo --destination "../"
serve:
hugo -D server

0
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src/TODO Normal file
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<link rel="apple-touch-icon" sizes="57x57" href="/apple-icon-57x57.png">
<link rel="apple-touch-icon" sizes="60x60" href="/apple-icon-60x60.png">
<link rel="apple-touch-icon" sizes="72x72" href="/apple-icon-72x72.png">
<link rel="apple-touch-icon" sizes="76x76" href="/apple-icon-76x76.png">
<link rel="apple-touch-icon" sizes="114x114" href="/apple-icon-114x114.png">
<link rel="apple-touch-icon" sizes="120x120" href="/apple-icon-120x120.png">
<link rel="apple-touch-icon" sizes="144x144" href="/apple-icon-144x144.png">
<link rel="apple-touch-icon" sizes="152x152" href="/apple-icon-152x152.png">
<link rel="apple-touch-icon" sizes="180x180" href="/apple-icon-180x180.png">
<link rel="icon" type="image/png" sizes="192x192" href="/android-icon-192x192.png">
<link rel="icon" type="image/png" sizes="32x32" href="/favicon-32x32.png">
<link rel="icon" type="image/png" sizes="96x96" href="/favicon-96x96.png">
<link rel="icon" type="image/png" sizes="16x16" href="/favicon-16x16.png">
<link rel="manifest" href="/manifest.json">
<meta name="msapplication-TileColor" content="#ffffff">
<meta name="msapplication-TileImage" content="/ms-icon-144x144.png">
<meta name="theme-color" content="#ffffff">

0
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<?xml version="1.0" encoding="utf-8"?>
<browserconfig><msapplication><tile><square70x70logo src="/ms-icon-70x70.png"/><square150x150logo src="/ms-icon-150x150.png"/><square310x310logo src="/ms-icon-310x310.png"/><TileColor>#ffffff</TileColor></tile></msapplication></browserconfig>

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{
"name": "App",
"icons": [
{
"src": "\/android-icon-36x36.png",
"sizes": "36x36",
"type": "image\/png",
"density": "0.75"
},
{
"src": "\/android-icon-48x48.png",
"sizes": "48x48",
"type": "image\/png",
"density": "1.0"
},
{
"src": "\/android-icon-72x72.png",
"sizes": "72x72",
"type": "image\/png",
"density": "1.5"
},
{
"src": "\/android-icon-96x96.png",
"sizes": "96x96",
"type": "image\/png",
"density": "2.0"
},
{
"src": "\/android-icon-144x144.png",
"sizes": "144x144",
"type": "image\/png",
"density": "3.0"
},
{
"src": "\/android-icon-192x192.png",
"sizes": "192x192",
"type": "image\/png",
"density": "4.0"
}
]
}

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