..
    : PyBEST: Pythonic Black-box Electronic Structure Tool
    : Copyright (C) 2016-- The PyBEST Development Team
    :
    : This file is part of PyBEST.
    :
    : PyBEST is free software; you can redistribute it and/or
    : modify it under the terms of the GNU General Public License
    : as published by the Free Software Foundation; either version 3
    : of the License, or (at your option) any later version.
    :
    : PyBEST is distributed in the hope that it will be useful,
    : but WITHOUT ANY WARRANTY; without even the implied warranty of
    : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
    : GNU General Public License for more details.
    :
    : You should have received a copy of the GNU General Public License
    : along with this program; if not, see <http://www.gnu.org/licenses/>
    : --

.. _user_lr_examples:


Example Python scripts
======================

The example files for obtaining excitation energies using the Jacobian matrix are collected in the directory ``data/examples/jacobian``.

Jacobian pCCD calculations on the water molecule
------------------------------------------------

This is a basic example of how to obtain excitation energies by diagonalizing the Jacobian matrix in PyBEST.
This script performs an RHF calculation followed by a pCCD calculation.
We target pair excitations in the water molecule using the cc-pVDZ basis set.


.. literalinclude:: ../src/pybest/data/examples/jacobian/jacobian_water_pccd.py
    :caption: data/examples/jacobian/jacobian_water_pccd.py
    :lines: 3-


Jacobian pCCD+S calculations on the water molecule
--------------------------------------------------

This is a basic example of how to obtain excitation energies by diagonalizing the Jacobian matrix in PyBEST.
This script performs an RHF calculation followed by a pCCD calculation and two
different flavors based on a pCCD reference function.
We consider pair and single excitations in the water molecule using the cc-pVDZ basis set.


.. literalinclude:: ../src/pybest/data/examples/jacobian/jacobian_water_pccd_s.py
    :caption: data/examples/jacobian/jacobian_water_pccd_s.py
    :lines: 3-