Bibliography & further reading

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). sunqm/libcint

  • libxc — S. Lehtola et al., “Recent developments in libxc,” SoftwareX 7, 1 (2018). libxc/libxc

  • geomeTRIC — L.-P. Wang and C. Song, “Geometry optimization made simple with translation and rotation coordinates,” J. Chem. Phys. 144, 214108 (2016). leeping/geomeTRIC

  • PCMSolver — R. Di Remigio et al. PCMSolver/pcmsolver

  • s-dftd3 / dftd4 — the Grimme group. dftd3/simple-dftd3, dftd4/dftd4

  • gpu4pyscf — the GPU integral/DFT kernels vendored for the optional CUDA path. pyscf/gpu4pyscf

  • PySCF — used throughout as a validation reference. pyscf/pyscf

For the exact citation a specific qc-rs feature follows, see the method’s chapter in the guide and the crate/file headers in the source tree.