Introduction to OCC
Welcome to the tutorial for OCC (Open Computational Chemistry) - a powerful quantum chemistry toolkit for molecular and crystal structure calculations.
OCC provides:
- Self Consistent Field (SCF) calculations with Hartree-Fock (HF) various Density Functional Theory (DFT) approximations (B3LYP, PBE, etc.)
- Wavefunction analysis and visualization tools, like calculating electron density grids, electrostatic potential etc.
- Crystal structure analysis including convergence of lattice/binding energies for molecular crystals and isosurfaceevaluation and properties
- Multi-platform support native binaries on mac, linux, windows, python bindings, web version powered by wasm
What You Can Do with OCC
Use it as a command line executable (try it out)!
Use it as a python package!
Use it in the web browser!
Getting Started
This tutorial series will guide you through:
- Basic SCF Calculations - Some quick quantum chemistry calculation with water
- Wavefunction Analysis - Visualizing electronic structure, MOs and more
- Estimate Binding energies of molecular crystals - Understanding molecular crystals
- Crystal Growth & Morphology - Predicting crystal shapes
- Advanced Features - Web integration and interactive visualization