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2019-01-25 11:57:24 +01:00
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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:
Update
2019-07-09 16:02:36 +02:00
export EDITOR=vim Browser not compatible.
Updated SIAB
2019-01-26 01:29:03 +01:00
Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
Update
2019-07-09 16:02:36 +02:00
First create a file named be.zmt containing the z-matrix of a Beryllium atom.
echo be &gt; be.zmt Create the EZFIO database as follows:">
First commit
2019-01-25 11:57:24 +01:00
<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:
Update
2019-07-09 16:02:36 +02:00
export EDITOR=vim Browser not compatible.
Updated SIAB
2019-01-26 01:29:03 +01:00
Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
Update
2019-07-09 16:02:36 +02:00
First create a file named be.zmt containing the z-matrix of a Beryllium atom.
echo be &gt; be.zmt Create the EZFIO database as follows:">
First commit
2019-01-25 11:57:24 +01:00
<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:
Update
2019-07-09 16:02:36 +02:00
export EDITOR=vim Browser not compatible.
Here is an …">
First commit
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Updated links
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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>
www
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<p><iframe id="shellframe" src="https://www.lcpq.ups-tlse.fr/qpterm/" width="800" height="600" frameBorder="1" scrolling="no">Browser not compatible.</iframe>
Updated SIAB
2019-01-26 01:29:03 +01:00
</body></p>
First commit
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<p>Here is an example of a few commands you can run to
get the Full-CI energy of the HCN molecule.</p>
Updated SIAB
2019-01-26 01:29:03 +01:00
<p>First create a file named <code>be.zmt</code> containing the z-matrix of a Beryllium atom.</p>
First commit
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Updated SIAB
2019-01-26 01:29:03 +01:00
<pre><code>echo be &gt; be.zmt
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</code></pre>
<p>Create the EZFIO database as follows:</p>
Updated SIAB
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<pre><code>qp create_ezfio -b cc-pvtz be.zmt -o be
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</code></pre>
<p>Run a Hartree-Fock calculation:</p>
SCF -> scf
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<pre><code>qp run scf | tee scf.out
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</code></pre>
Updated SIAB
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<p>The MOs are saved in the EZFIO database.</p>
First commit
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Updated SIAB
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<p>Now run the CIPSI calculation in the full CI space:</p>
First commit
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<pre><code>qp run fci | tee fci.out
</code></pre>
<p>That&rsquo;s it!</p>
</article>
qp_box
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