PyQInt Logo

Contents:

  • Installation
  • Basis functions
  • Integral evaluation
  • Basis sets and molecules
  • Electronic structure calculations
  • Molecular Orbital Diagrams
  • Orbital visualization
  • Orbital localization: Foster-Boys
  • Matrix visualization
  • Geometry optimization
  • Population Analysis
  • Symmetry-adapted basis sets
  • Integral evaluation acceleration routines
  • Integrator object
  • Gallery
  • Community guidelines
PyQInt
Github

Index

_ | B | C | G | I | M | O | P

_

  • _electronic_structure_calculations

B

  • basis-functions
  • basis-sets-and-molecules

C

  • Community Guidelines

G

  • gallery
  • geometry-optimization

I

  • installation
  • integral-evaluation
  • integrator

M

  • molecular-orbital-diagrams

O

  • orbital-localization
  • orbital_visualization

P

  • population-analysis

© Copyright 2023, Inorganic Materials and Catalysis.

Built with Sphinx using a theme provided by Read the Docs.