Ficheru:Butadien4.jpg
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- Quantum chemistry
- Autoionization
- Roothaan equations
- HOMO and LUMO
- Pariser–Parr–Pople method
- Reaction coordinate
- Fock matrix
- Complete active space
- Multi-configuration time-dependent Hartree
- Austin Model 1
- Multireference configuration interaction
- CNDO/2
- State-universal coupled cluster
- MINDO
- Coulomb operator
- Direct quantum chemistry
- INDO
- ZINDO
- SINDO
- NDDO
- Quadratic configuration interaction
- Generalized valence bond
- Restricted open-shell Hartree–Fock
- AMPAC
- Size consistency and size extensivity
- Dyall Hamiltonian
- Atomistix Virtual NanoLab
- Born–Huang approximation
- Double-exchange mechanism
- QMC@Home
- Grimm–Sommerfeld rule
- Ab initio multiple spawning
- Electron pair
- Fermi resonance
- International Journal of Quantum Chemistry
- Gaussian quantum Monte Carlo
- Path integral Monte Carlo
- Reptation Monte Carlo
- Atomistix ToolKit
- DP code
- AM1*
- SAM1
- Unpaired electron
- Dirac (software)
- CHELPG
- Slater integrals
- Vacuum level
- Orbital-free density functional theory
- ONIOM
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