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---
title: "QP terminal"
date: Wed Jan 23 22:35:00 CET 2019
draft: false
---
---------------------
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 0.0 0.0 1.064
N 0.0 0.0 -1.156
EOF
```
Create the EZFIO database as follows:
```
qp create_ezfio -b 6-31g hcn.xyz -o hcn
```
Run a Hartree-Fock calculation:
```
qp run SCF | tee scf.out
```
The MOs are saved in the EZFIO database. Now freeze the core electrons:
```
qp set_frozen_core
```
And run the CIPSI calculation in the valence full CI space:
```
qp run fci | tee fci.out
```
That's it!
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