mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-22 10:47:38 +02:00
Updated SIAB
This commit is contained in:
parent
b46945dc66
commit
534fda7c44
@ -19,9 +19,10 @@
|
||||
<author>quantum.package@gmail.com</author>
|
||||
<guid>https://quantumpackage.github.io/qp2/page/try/</guid>
|
||||
<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 &lt;&lt; EOF &gt; hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.</description>
|
||||
export EDITOR=vim Browser not compatible.
|
||||
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 be.zmt containing the z-matrix of a Beryllium atom.
|
||||
echo be &gt; be.zmt Create the EZFIO database as follows:</description>
|
||||
</item>
|
||||
|
||||
<item>
|
||||
|
||||
@ -126,9 +126,10 @@
|
||||
<div class="post-entry">
|
||||
|
||||
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 << EOF > hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.
|
||||
export EDITOR=vim Browser not compatible.
|
||||
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 be.zmt containing the z-matrix of a Beryllium atom.
|
||||
echo be > be.zmt Create the EZFIO database as follows:
|
||||
<a href="https://quantumpackage.github.io/qp2/page/try/" class="post-read-more">[Read More]</a>
|
||||
|
||||
</div>
|
||||
|
||||
@ -19,9 +19,10 @@
|
||||
<author>quantum.package@gmail.com</author>
|
||||
<guid>https://quantumpackage.github.io/qp2/page/try/</guid>
|
||||
<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 &lt;&lt; EOF &gt; hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.</description>
|
||||
export EDITOR=vim Browser not compatible.
|
||||
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 be.zmt containing the z-matrix of a Beryllium atom.
|
||||
echo be &gt; be.zmt Create the EZFIO database as follows:</description>
|
||||
</item>
|
||||
|
||||
<item>
|
||||
|
||||
@ -9,15 +9,18 @@
|
||||
<meta property="og:title" content="QP terminal" />
|
||||
<meta name="twitter:title" content="QP terminal" />
|
||||
<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:
|
||||
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 << EOF > hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.">
|
||||
export EDITOR=vim Browser not compatible.
|
||||
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 be.zmt containing the z-matrix of a Beryllium atom.
|
||||
echo be > be.zmt Create the EZFIO database as follows:">
|
||||
<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:
|
||||
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 << EOF > hcn.xyz 3 HCN molecule C 0.0 0.0 0.0 H 0.">
|
||||
export EDITOR=vim Browser not compatible.
|
||||
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 be.zmt containing the z-matrix of a Beryllium atom.
|
||||
echo be > be.zmt Create the EZFIO database as follows:">
|
||||
<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:
|
||||
export EDITOR=vim Here is an example of a few commands …">
|
||||
export EDITOR=vim Browser not compatible.
|
||||
Here is an …">
|
||||
<meta name="author" content=""/>
|
||||
<link href='https://quantumpackage.github.io/qp2/favicon' rel='icon' type='image/x-icon'/>
|
||||
<meta property="og:image" content="https://quantumpackage.github.io/qp2/img/QP2_circle.png" />
|
||||
@ -143,23 +146,20 @@ set the <code>EDITOR</code> environment variable:</p>
|
||||
<pre><code>export EDITOR=vim
|
||||
</code></pre>
|
||||
|
||||
<p><iframe id="shellframe" src="http://irssv2.ups-tlse.fr/siab/" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
|
||||
</body></p>
|
||||
|
||||
<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>
|
||||
<p>First create a file named <code>be.zmt</code> containing the z-matrix of a Beryllium atom.</p>
|
||||
|
||||
<pre><code>$ cat << EOF > 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
|
||||
<pre><code>echo be > be.zmt
|
||||
</code></pre>
|
||||
|
||||
<p>Create the EZFIO database as follows:</p>
|
||||
|
||||
<pre><code>qp create_ezfio -b 6-31g hcn.xyz -o hcn
|
||||
<pre><code>qp create_ezfio -b cc-pvtz be.zmt -o be
|
||||
</code></pre>
|
||||
|
||||
<p>Run a Hartree-Fock calculation:</p>
|
||||
@ -167,21 +167,15 @@ EOF
|
||||
<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>
|
||||
<p>The MOs are saved in the EZFIO database.</p>
|
||||
|
||||
<pre><code>qp set_frozen_core
|
||||
</code></pre>
|
||||
|
||||
<p>And run the CIPSI calculation in the valence full CI space:</p>
|
||||
<p>Now run the CIPSI calculation in the full CI space:</p>
|
||||
|
||||
<pre><code>qp run fci | tee fci.out
|
||||
</code></pre>
|
||||
|
||||
<p>That’s it!</p>
|
||||
|
||||
<p><iframe id="shellframe" src="http://localhost:8080" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
|
||||
</body></p>
|
||||
|
||||
</article>
|
||||
|
||||
<ul class="pager blog-pager">
|
||||
|
||||
@ -15,26 +15,23 @@ set the ``EDITOR`` environment variable:
|
||||
export EDITOR=vim
|
||||
```
|
||||
|
||||
<iframe id="shellframe" src="http://irssv2.ups-tlse.fr/siab/" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
|
||||
</body>
|
||||
|
||||
|
||||
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.
|
||||
First create a file named `be.zmt` containing the z-matrix of a Beryllium atom.
|
||||
|
||||
```
|
||||
$ cat << EOF > 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
|
||||
echo be > be.zmt
|
||||
```
|
||||
|
||||
Create the EZFIO database as follows:
|
||||
|
||||
```
|
||||
qp create_ezfio -b 6-31g hcn.xyz -o hcn
|
||||
qp create_ezfio -b cc-pvtz be.zmt -o be
|
||||
```
|
||||
|
||||
Run a Hartree-Fock calculation:
|
||||
@ -43,13 +40,9 @@ Run a Hartree-Fock calculation:
|
||||
qp run SCF | tee scf.out
|
||||
```
|
||||
|
||||
The MOs are saved in the EZFIO database. Now freeze the core electrons:
|
||||
The MOs are saved in the EZFIO database.
|
||||
|
||||
```
|
||||
qp set_frozen_core
|
||||
```
|
||||
|
||||
And run the CIPSI calculation in the valence full CI space:
|
||||
Now run the CIPSI calculation in the full CI space:
|
||||
|
||||
```
|
||||
qp run fci | tee fci.out
|
||||
@ -57,9 +50,5 @@ qp run fci | tee fci.out
|
||||
|
||||
That's it!
|
||||
|
||||
<iframe id="shellframe" src="http://localhost:8080" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
|
||||
</body>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user