Program aimed at the calculation of population analysis and aromaticity indicators from different Hilbert-space partitions using the PySCF module.

This program has been developed by Joan Grèbol-Tomàs, Eduard Matito and Pedro Salvador.

Contents:

• Introduction
• Installation Guide
  • Installing via pip
  • Installing from source
• Theoretical Background
  • Hilbert-space partitioning
  • Electron-Sharing Indices
  • Geometrical Indicators
  • References
• Getting started
  • Main ESIpy
  • Dealing with AOMs
  • Correlated wavefunctions
• Advanced utilities
  • Custom references
  • Partition format
  • AV1245 and MCI calculation
  • Multiple rings calculation
  • Individual indices
• MCI Timings
• API Reference
  • esipy