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Updated SIAB
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@ -19,9 +19,10 @@
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<author>quantum.package@gmail.com</author>
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<guid>https://quantumpackage.github.io/qp2/page/try/</guid>
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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:
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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 &lt;&lt; EOF &gt; hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.</description>
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export EDITOR=vim 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.zmt containing the z-matrix of a Beryllium atom.
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echo be &gt; be.zmt Create the EZFIO database as follows:</description>
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</item>
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<item>
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@ -126,9 +126,10 @@
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<div class="post-entry">
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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:
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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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export EDITOR=vim 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.zmt containing the z-matrix of a Beryllium atom.
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echo be > be.zmt Create the EZFIO database as follows:
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<a href="https://quantumpackage.github.io/qp2/page/try/" class="post-read-more">[Read More]</a>
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</div>
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@ -19,9 +19,10 @@
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<author>quantum.package@gmail.com</author>
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<guid>https://quantumpackage.github.io/qp2/page/try/</guid>
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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:
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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 &lt;&lt; EOF &gt; hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.</description>
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export EDITOR=vim 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.zmt containing the z-matrix of a Beryllium atom.
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echo be &gt; be.zmt Create the EZFIO database as follows:</description>
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</item>
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<item>
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@ -9,15 +9,18 @@
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<meta property="og:title" content="QP terminal" />
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<meta name="twitter:title" content="QP terminal" />
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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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export EDITOR=vim 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.zmt containing the z-matrix of a Beryllium atom.
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echo be > be.zmt Create the EZFIO database as follows:">
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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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export EDITOR=vim 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.zmt containing the z-matrix of a Beryllium atom.
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echo be > be.zmt Create the EZFIO database as follows:">
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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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export EDITOR=vim Browser not compatible.
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Here is an …">
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<meta name="author" content=""/>
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<link href='https://quantumpackage.github.io/qp2/favicon' rel='icon' type='image/x-icon'/>
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<meta property="og:image" content="https://quantumpackage.github.io/qp2/img/QP2_circle.png" />
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@ -143,23 +146,20 @@ 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><iframe id="shellframe" src="http://irssv2.ups-tlse.fr/siab/" width="100%" height="500" frameBorder="0" 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>hcn.xyz</code> containing the <em>xyz</em> coordinates.</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>$ 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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<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 6-31g hcn.xyz -o hcn
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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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@ -167,21 +167,15 @@ EOF
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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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<p>The MOs are saved in the EZFIO database.</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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<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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<p><iframe id="shellframe" src="http://localhost:8080" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
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</body></p>
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</article>
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<ul class="pager blog-pager">
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@ -15,26 +15,23 @@ set the ``EDITOR`` environment variable:
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export EDITOR=vim
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```
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<iframe id="shellframe" src="http://irssv2.ups-tlse.fr/siab/" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
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</body>
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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.
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First create a file named `hcn.xyz` containing the *xyz* coordinates.
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First create a file named `be.zmt` containing the z-matrix of a Beryllium atom.
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```
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$ 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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echo be > be.zmt
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```
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Create the EZFIO database as follows:
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```
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qp create_ezfio -b 6-31g hcn.xyz -o hcn
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qp create_ezfio -b cc-pvtz be.zmt -o be
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```
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Run a Hartree-Fock calculation:
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qp run SCF | tee scf.out
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```
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The MOs are saved in the EZFIO database. Now freeze the core electrons:
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The MOs are saved in the EZFIO database.
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```
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qp set_frozen_core
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```
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And run the CIPSI calculation in the valence full CI space:
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Now run the CIPSI calculation in the full CI space:
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```
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qp run fci | tee fci.out
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That's it!
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<iframe id="shellframe" src="http://localhost:8080" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
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</body>
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