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qc-rs — User Manual

qc-rs — User Manual

Getting started & environment

What is qc-rs?
AI coding assistants: Claude Code & Codex
Installation & the build (make setup)
Editor setup: VSCode
Quickstart: your first calculation
Tutorial: from a DFT geometry optimization to properties
Core concepts: the checkpoint & workflow model

Foundations

Foundations of quantum chemistry
The many-electron problem & Born–Oppenheimer
Variational principle, LCAO & basis sets
Hartree–Fock theory
Density functional theory & Kohn–Sham

User guide

Molecular input
Basis sets & AO representation
The initial guess
SCF: Hartree–Fock & KS-DFT
Post-SCF methods: RI-MP2
Gradients & geometry optimization
Solvation & dispersion
Visualization
Logging & output
Molecular properties (qc.prop)

Parallel computing & HPC

Parallel computing & HPC
A primer on parallel computing
Threads, BLAS & LAPACK
MPI & interconnects
GPU computing with CUDA
Two-electron integrals & J/K strategies

Reference

Molecule specification grammar
IOP: fine-grained options
Bundled basis sets
Checkpoints: state, accessors, save & load
Troubleshooting & FAQ

API reference

API reference
- The qc package

Appendices

Licensing & acknowledgements
Glossary
A few notes for Python beginners
Bibliography & further reading

Repository
Open issue

Index

By The qc-rs authors

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