Similar to 時間依存ハートリー＝フォック方程式

CHELPG

DIIS

Gaussian (software)

International Journal of Quantum Chemistry

ONIOM

QM/MM

RRKM theory

STO-nG basis sets

Ionization energy

Generalized valence bond

Energy level

Size consistency and size extensivity

Orbital-free density functional theory

Gaussian orbital

Chemical bond

Diffusion Monte Carlo

Orbital overlap

Kasha's rule

Complete active space

Complete active space perturbation theory

Basis set superposition error

Basis set (chemistry)

Pseudopotential

Tight binding