# Bibliography & further reading

A curated list of key references — the foundational theory, the methods qc-rs implements, and the software it
builds on. This is a starting point for going deeper, not an exhaustive citation database; each method chapter
names the specific work it follows.

## Textbooks

- A. Szabo and N. S. Ostlund, *Modern Quantum Chemistry: Introduction to Advanced Electronic Structure
  Theory* (Dover, 1996) — the standard introduction to Hartree–Fock and post-HF methods.
- R. G. Parr and W. Yang, *Density-Functional Theory of Atoms and Molecules* (Oxford, 1989) — DFT and
  conceptual DFT.
- F. Jensen, *Introduction to Computational Chemistry* (Wiley) — a broad practical overview.

## Foundational theory

- C. C. J. Roothaan, "New Developments in Molecular Orbital Theory," *Rev. Mod. Phys.* **23**, 69 (1951) — the
  Roothaan equations.
- P. Hohenberg and W. Kohn, "Inhomogeneous Electron Gas," *Phys. Rev.* **136**, B864 (1964) — the
  Hohenberg–Kohn theorems.
- W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," *Phys. Rev.*
  **140**, A1133 (1965) — the Kohn–Sham equations.
- C. Møller and M. S. Plesset, "Note on an Approximation Treatment for Many-Electron Systems," *Phys. Rev.*
  **46**, 618 (1934) — MP perturbation theory.

## Methods

- T. H. Dunning Jr., "Gaussian basis sets for use in correlated molecular calculations," *J. Chem. Phys.*
  **90**, 1007 (1989) — the correlation-consistent (cc-pVXZ) basis sets.
- P. Pulay, "Convergence acceleration of iterative sequences (DIIS)," *Chem. Phys. Lett.* **73**, 393 (1980);
  *J. Comput. Chem.* **3**, 556 (1982).
- S. Grimme *et al.*, "A consistent and accurate ab initio parametrization of density functional dispersion
  correction (DFT-D3)," *J. Chem. Phys.* **132**, 154104 (2010); E. Caldeweyher *et al.* (DFT-D4),
  *J. Chem. Phys.* **150**, 154122 (2019).
- J. Tomasi, B. Mennucci, R. Cammi, "Quantum Mechanical Continuum Solvation Models," *Chem. Rev.* **105**,
  2999 (2005) — PCM.

## Analysis methods (the property suite)

- R. F. W. Bader, *Atoms in Molecules: A Quantum Theory* (Oxford, 1990) — QTAIM.
- A. D. Becke and K. E. Edgecombe, "A simple measure of electron localization," *J. Chem. Phys.* **92**, 5397
  (1990) — ELF.
- F. L. Hirshfeld, "Bonded-atom fragments for describing molecular charge densities," *Theor. Chim. Acta*
  **44**, 129 (1977) — Hirshfeld charges.
- A. E. Reed, R. B. Weinstock, F. Weinhold, "Natural population analysis," *J. Chem. Phys.* **83**, 735 (1985)
  — NPA/NBO.
- E. R. Johnson *et al.*, "Revealing Noncovalent Interactions," *J. Am. Chem. Soc.* **132**, 6498 (2010) —
  NCI.
- J. Kruszewski and T. M. Krygowski, "Definition of aromaticity based on the harmonic oscillator model,"
  *Tetrahedron Lett.* **13**, 3839 (1972) — HOMA.
- T. Lu and F. Chen, "Multiwfn: A multifunctional wavefunction analyzer," *J. Comput. Chem.* **33**, 580
  (2012) — the analysis suite qc-rs re-implements clean-room and validates against.

## Software qc-rs builds on

- **libcint** — Q. Sun, "Libcint: An efficient general integral library for Gaussian basis functions,"
  *J. Comput. Chem.* **36**, 1664 (2015). <https://github.com/sunqm/libcint>
- **libxc** — S. Lehtola *et al.*, "Recent developments in libxc," *SoftwareX* **7**, 1 (2018).
  <https://gitlab.com/libxc/libxc>
- **geomeTRIC** — L.-P. Wang and C. Song, "Geometry optimization made simple with translation and rotation
  coordinates," *J. Chem. Phys.* **144**, 214108 (2016). <https://github.com/leeping/geomeTRIC>
- **PCMSolver** — R. Di Remigio *et al.* <https://github.com/PCMSolver/pcmsolver>
- **s-dftd3 / dftd4** — the Grimme group. <https://github.com/dftd3/simple-dftd3>,
  <https://github.com/dftd4/dftd4>
- **gpu4pyscf** — the GPU integral/DFT kernels vendored for the optional CUDA path.
  <https://github.com/pyscf/gpu4pyscf>
- **PySCF** — used throughout as a validation reference. <https://github.com/pyscf/pyscf>

For the exact citation a specific qc-rs feature follows, see the method's chapter in the
[guide](../20-guide/molecular-input.md) and the crate/file headers in the source tree.