Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Accurate potential energy models of proteins must describe the many different types of
noncovalent interactions that contribute to a protein's stability and structure. Pi–pi contacts …

From the most fundamental to the most practical side of density functional theory (DFT),
Kohn–Sham inversions (iKS) can contribute to the development of functional approximations …

The popularity of the Python programming language in chemistry is growing every year.
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …

HORTON is a free and open-source electronic-structure package written primarily in Python
3 with some underlying C++ components. While HORTON's development has been mainly …

We introduce the general mathematical framework of variational Hirshfeld partitioning,
wherein the best possible approximation to a molecule's electron density is obtained by …

Grid is a free and open-source Python library for constructing numerical grids to integrate,
interpolate, and differentiate functions (eg, molecular properties), with a strong emphasis on …

GBasis is a free and open-source Python library for molecular property computations based
on Gaussian basis functions in quantum chemistry. Specifically, GBasis allows one to …

We have developed Procrustes, a free, open-source, cross-platform, and user-friendly
Python library implementing a wide-range of algorithmic solutions to Procrustes problems …

TREXIO is an open-source file format and library developed for the storage and
manipulation of data produced by quantum chemistry calculations. It is designed with the …