References

Dependencies

  • libint2 — Obara–Saika integral engine
  • pyo3 — Rust/Python interop
  • ndarray — N-dimensional arrays for Rust
  • ndarray-linalg — LAPACK bindings for ndarray
  • libxc — exchange–correlation functionals

Methods

General

  • Szabo & Ostlund, Modern Quantum Chemistry (1996)
  • Pulay, Chem. Phys. Lett. 73, 393 (1980) — DIIS convergence acceleration

MP2 family

  • Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002) — RI-MP2 auxiliary basis sets
  • Grimme, J. Chem. Phys. 118, 9095 (2003) — SCS-MP2
  • Bozkaya & Sherrill, J. Chem. Phys. 135, 104103 (2011) — orbital-optimized MP2
  • Goldey & Head-Gordon, J. Phys. Chem. Lett. 3, 3592 (2012) — attenuated MP2
  • Goldey, Dutoi & Head-Gordon, Phys. Chem. Chem. Phys. 15, 15869 (2013) — SCS-MP2(2terfc)

Coupled cluster

  • Scuseria, Janssen & Schaefer, J. Chem. Phys. 89, 7382 (1988) — CCSD
  • Raghavachari et al., Chem. Phys. Lett. 157, 479 (1989) — CCSD(T) triples
  • Bartlett & Musiał, Rev. Mod. Phys. 79, 291 (2007) — coupled-cluster theory

Screening and scaling

  • Ochsenfeld, White & Head-Gordon, J. Chem. Phys. 109, 1663 (1998) — LinK exchange
  • Maurer, Lambrecht & Ochsenfeld, J. Chem. Phys. 136, 144107 (2012) — QQR screening

Constrained DFT and nonlocal correlation

  • Wu & Van Voorhis, J. Chem. Phys. 125, 164105 (2006) — cDFT electron-transfer coupling \( H_{ab} \)
  • Vydrov & Van Voorhis, J. Chem. Phys. 133, 244103 (2010) — VV10 nonlocal correlation

License

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