C

• Theoretical chemists‎ (2 C, 132 P)

D

• Density functional theory‎ (1 C, 17 P)

E

• Electronic structure methods‎ (4 C, 37 P)

Q

• Quantum Monte Carlo‎ (13 P)
• Quantum numbers‎ (8 P)

S

• Semiempirical quantum chemistry methods‎ (15 P)

Σ

• Quantum chemistry stubs‎ (59 P)

• Nuclear ensemble approach
• Quantum chemistry

A

• Ab initio multiple spawning
• Antisymmetrizer
• Atomic orbital
• Atoms in molecules
• Autoionization
• Avoided crossing

B

• Basis set (chemistry)
• Basis set superposition error
• Bohr model of the chemical bond
• Bond hardening
• Bond softening
• Born–Huang approximation
• Born–Oppenheimer approximation
• Brillouin's theorem

C

• Car–Parrinello molecular dynamics
• CHELPG
• Chemical bond
• Complete active space
• Configuration state function
• Conical intersection
• Core charge
• Core electron
• Coulomb operator
• Coupled cluster
• Cubic harmonic

D

• DFTB
• Diabatic representation
• Diffusion Monte Carlo
• Dihydrogen cation
• DIIS
• Direct quantum chemistry
• Distributed multipole analysis
• Double-exchange mechanism
• Dyall Hamiltonian

E

• Eckart conditions
• Electric field gradient
• Quantum electrochemistry
• Electron configuration
• Electron density
• Electron hole
• Electron localization function
• Electron pair
• Electronic correlation
• Energy level
• Exchange interaction
• Exchange operator

F

• Fermi resonance
• Fock matrix
• Forbidden mechanism
• Förster coupling
• Franck–Condon principle
• Frontier molecular orbital theory
• Full configuration interaction

G

• Gaussian orbital
• Gaussian quantum Monte Carlo
• GF method
• Graphical unitary group approach
• Grimm–Sommerfeld rule

H

• Hamiltonian (quantum mechanics)
• Hartree equation
• Hartree–Fock method
• Kersti Hermansson
• Holstein–Herring method
• HOMO and LUMO
• Hooke's atom
• Hubbard model
• Hund's rule of maximum multiplicity
• Hund's rules

I

• Inert-pair effect
• Interatomic Coulombic decay
• International Academy of Quantum Molecular Science
• Intramolecular vibrational energy redistribution
• Ionization
• Ionization energy
• Isovalent hybridization

J

• Journal of Chemical Theory and Computation

K

• Kasha's rule
• Klopman–Salem equation
• Koopmans' theorem

L

• LCP theory
• Local structure
• Localized molecular orbitals

M

• Molecular Hamiltonian
• Molecular orbital
• Molecular orbital theory
• Molecular term symbol
• Morse potential
• Mulliken population analysis
• Multi-configuration time-dependent Hartree
• Multiplicity (chemistry)
• Multireference configuration interaction

N

• Natural bond orbital
• Natural resonance theory

O

• ONIOM
• Open shell
• Orbital hybridisation
• Orbital overlap
• ORCA (quantum chemistry program)

P

• Path integral molecular dynamics
• Path integral Monte Carlo
• Pauling's principle of electroneutrality
• Photovoltaic effect
• Photovoltaics
• Pi electron donor-acceptor
• Pople diagram
• Post–Hartree–Fock
• Potential energy surface
• Primogenic Effect
• Principal interacting orbital
• Principal quantum number

Q

• QMC@Home
• Protein–protein interaction
• Quantum computational chemistry
• Quantum dot
• Quantum Monte Carlo
• Quantum tunneling of water

R

• Reaction coordinate
• Relativistic quantum chemistry
• Reptation Monte Carlo
• Roothaan equations
• RRKM theory

S

• Semiclassical physics
• Shielding effect
• Siegbahn notation
• Sigma electron donor-acceptor
• Size consistency and size extensivity
• Slater determinant
• Slater integrals
• Slater–Condon rules
• Slater-type orbital
• Slater's rules
• Sonochemistry
• Spherium
• Spin contamination
• Spin engineering
• Spin transition
• Spin-forbidden reactions
• State-universal coupled cluster
• STO-nG basis sets
• Superatom
• Symmetry-adapted perturbation theory

T

• Term symbol
• Time-dependent density functional theory

U

• Unpaired electron

V

• Vacuum level
• Valence bond programs
• Valence bond theory
• Variational method (quantum mechanics)
• Variational Monte Carlo
• Vibrational circular dichroism
• Vibronic coupling
• VSEPR theory

Y

• Yoshimine sort