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Car–Parrinello molecular dynamics 
Hartree equation 
Hartree–Fock method 
Pople diagram 
Variational method (quantum mechanics)
Muffin-tin approximation
Peierls substitution
Tight binding
Coulson–Fischer theory
Coupled cluster
Cubic harmonic
Quantum Monte Carlo
Symmetry-adapted perturbation theory
Nuclear ensemble approach
Ab initio multiple spawning
Basis set (chemistry)
Brillouin's theorem
CHELPG
Coulomb operator
Distributed multipole analysis
Electron configuration
Energy level
Full configuration interaction
Graphical unitary group approach
Hamiltonian (quantum mechanics)
Journal of Chemical Theory and Computation
Koopmans' theorem
Molecular orbital
Open shell
Reaction coordinate
Semiclassical physics
Slater determinant
Term symbol
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