diff --git a/index.xml b/index.xml index e066a0bd..85182bee 100644 --- a/index.xml +++ b/index.xml @@ -19,9 +19,10 @@ quantum.package@gmail.com https://quantumpackage.github.io/qp2/page/try/ 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: diff --git a/page/index.html b/page/index.html index 1aa76c39..e95ec291 100644 --- a/page/index.html +++ b/page/index.html @@ -126,9 +126,10 @@
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: [Read More]
diff --git a/page/index.xml b/page/index.xml index 18de70e1..b4412111 100644 --- a/page/index.xml +++ b/page/index.xml @@ -19,9 +19,10 @@ quantum.package@gmail.com https://quantumpackage.github.io/qp2/page/try/ 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. +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: diff --git a/page/try/index.html b/page/try/index.html index 3b243fec..6d4ad434 100644 --- a/page/try/index.html +++ b/page/try/index.html @@ -9,15 +9,18 @@ +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:"> +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:"> +export EDITOR=vim Browser not compatible. +Here is an …"> @@ -143,23 +146,20 @@ 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.

+

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:

@@ -167,21 +167,15 @@ EOF
 
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
 

 
 
That’s it!

 
-

-

-
       
 
       
    
diff --git a/src/content/page/try.md b/src/content/page/try.md
index 186ff11c..528c108a 100644
--- a/src/content/page/try.md
+++ b/src/content/page/try.md
@@ -15,26 +15,23 @@ 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.
+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!
 
-
-
-
-