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 …

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 …

In this work, we benchmark several Python routines for time and memory requirements to
identify the optimal choice of the tensor contraction operations available. We scrutinize how …

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 …

CuGBasis is a free and open-source CUDA®/Python library for efficient computation of
scalar, vector, and matrix quantities crucial for the post-processing of electronic structure …

PyCI is a free and open-source Python library for setting up and running arbitrary
determinant-driven configuration interaction (CI) computations, as well as their …

Electron pairs have an illustrious history in chemistry, from powerful concepts to
understanding structural stability and reactive changes to the promise of serving as building …

We consider wavefunctions built from antisymmetrized products of two‐electron
wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized …

ModelHamiltonian is a free, open source, and cross-platform Python library designed to
express model Hamiltonians, including spin-based Hamiltonians (Heisenberg and Ising …

We propose a new perturbation theory framework that can be used to help with the
projective solution of the Schrödinger equation for arbitrary wave functions. This Flexible …