Similar to フランク＝コンドンの原理

CHELPG

DIIS

Gaussian (software)

International Journal of Quantum Chemistry

Linear combination of atomic orbitals

ONIOM

QM/MM

RRKM theory

STO-nG basis sets

Quantum ESPRESSO

Vienna Ab initio Simulation Package

Ionization energy

Generalized valence bond

Size consistency and size extensivity

Orbital-free density functional theory

Car–Parrinello method

Chemical bond

Diffusion Monte Carlo

Orbital overlap

Complete active space

Complete active space perturbation theory

Basis set superposition error

Basis set (chemistry)

Pseudopotential