Introduction
------------

The ESIpy program is aimed at the calculation of population analysis and aromaticity indicators from different
Hilbert-space partitions using the PySCF module. The program supports both restricted and unrestricted calculations for
single-determinant wavefunctions, and correlated wavefunctions from a restricted object (RHF). The atomic partitions
supported by the program are Mulliken, Löwdin, meta-Löwdin, Natural Atomic Orbitals (NAO), and Intrinsic Atomic Orbitals
(IAO).

For a guide on how to install ESIpy, please see :doc:`installation`.

For a detailed explanation on how to run the code and how to customize it, please see :doc:`get-started`.

For information about the advanced customization options available in the code, please see :doc:`advanced`.

For the insights of the theoretical background of the code, please see :doc:`theory`.

Citation
--------

If any of the calculations performed in your project have used ESIpy, please cite the following work:

`J. Grèbol-Tomàs, E. Matito, P. Salvador, Chem. Eur. J. 2024, 30, e202401282. https://doi.org/10.1002/chem.202401282 <https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.202401282>`_

.. code-block:: bibtex

    @article{grebol:2024esipy,
        title={Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert-Space?},
        author={Grèbol-Tomàs, J., Matito, E., Salvador, P.},
        journal={Chem. Eur. J.},
        year={2024},
        volume={30},
        pages={e202401282},
        doi={10.1002/chem.202401282}
    }