Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

Data for AtomDB

A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

Atoms-in-molecules density partitioning schemes based on stockholder recipe

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable features for quantum chemistry, thereby extending the functionality that was previously available in HORTON 2.x