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 Installation.

For a detailed explanation on how to run the code and how to customize it, please see Getting started.

For information about the advanced customization options available in the code, please see Advanced customizations.

For the insights of the theoretical background of the code, please see Theoretical background.

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

@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}
}