Similar to 遷移双極子モーメント

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

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

Resonance (chemistry)

Localized molecular orbitals

Koopmans' theorem

Coulomb operator