Similar to 量子化学および固体物理計算ソフトの一覧

Ab initio quantum chemistry methods

QM/MM

Basis set (chemistry)

Koopmans' theorem

Coulomb operator

Kohn–Sham equations

Restricted open-shell Hartree–Fock

Reaction coordinate

Unrestricted Hartree–Fock

Fragment molecular orbital

Density functional theory

Møller–Plesset perturbation theory

Comparison of software for molecular mechanics modeling

CHELPG

Gaussian (software)

Linear combination of atomic orbitals

ONIOM

Quantum ESPRESSO

Vienna Ab initio Simulation Package

Energy level

Orbital-free density functional theory

Car–Parrinello method

Gaussian orbital

Diffusion Monte Carlo

Extended Hückel method

Complete active space perturbation theory

Basis set superposition error