pyqint 0.11.0.0

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

PyQInt

Table of Contents

• Purpose
• Documentation
• Examples
  • Contour plots of the molecular orbitals of CO

Purpose

PyQInt is a Python package for calculating one- and two-electron integrals as encountered in electronic structure calculations. Since integral evaluation can be quite computationally intensive, they are programmed in C++ and connected to Python using Cython. PyQInt offers additional features such as performed restricted Hartree-Fock calculations, calculation of Crystal Orbital Hamilton Population coefficients and constructing localized orbitals using the Boys-Foster method.

Documentation

PyQInt comes with detailed documentation and examples, which can be found at https://pyqint.imc-tue.nl.

Examples

Contour plots of the molecular orbitals of CO

Below, the molecular orbitals for CO using a sto-3g basis set are shown.