Maximally Entangled Atomic Orbitals (MEAO) for Bonding Analysis

This is a package for covalent bonding analysis using maximally entangled atomic orbitals (MEAO), and orbital entanglement. We included two example molecules for both two-center bonding and multi-center bonding analysis.

Dependency

We recommend using a virtual python environment with the following packages (see requirements.txt for version details):

numpy
scipy
pyscf
block2

Example Usage

Run example files in the parent directory via python -m MEAO.examples.n2. These scripts should only takes a few seconds to execute. In the output one can see the optimization of the MEAO cost function, bonds (MEAO pairs) identified by orbital clustering, a DMRG calculation using the MEAO basis, and a subsequent calculation of orbital-orbital mutual information. Any bonds with significant correlation is printed at the end of the script with orbital indices and correlation value.

Reference

L. Ding, E. Matito, C. Schilling, arXiv preprint, arXiv:2501.15699, 2025