Similar to オービタルフリー密度汎関数理論

Kohn–Sham equations

Hybrid functional

Density functional theory

Gaussian (software)

ONIOM

QM/MM

Quantum ESPRESSO

Vienna Ab initio Simulation Package

Gaussian orbital

Diffusion Monte Carlo

Extended Hückel method

Complete active space perturbation theory

Basis set superposition error

Basis set (chemistry)

Pseudopotential

Localized molecular orbitals

Koopmans' theorem

Coulomb operator

Modern valence bond theory

Time-dependent density functional theory

Spin contamination

Slater–Condon rules

Restricted open-shell Hartree–Fock

Reaction coordinate

Ab initio quantum chemistry methods