Similar to 多参照配置間相互作用法

DIIS

Diffusion Monte Carlo

Exchange operator

Double-exchange mechanism

Configuration interaction

Quantum chemistry

CHELPG

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

Energy level

Size consistency and size extensivity

Orbital-free density functional theory

Car–Parrinello method

Gaussian orbital

Chemical bond