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spin-unrestricted wavefunction

Spin contamination — In computational chemistry, spin contamination is the artificial mixing of different electronic spin states. This can occur when an approximate orbital based wave function is represented in an unrestricted form – that is, when the spatial parts… … Wikipedia
Contamination de spin — En chimie numérique, la contamination de spin est le mélange artificiel de plusieurs états de spins électroniques. Ce mélange peut se produire lorsqu une fonction d onde basée sur une fonction orbitalaire approchée est représentée sous une forme… … Wikipédia en Français
Identical particles — Statistical mechanics Thermodynamics · … Wikipedia
Hartree-Fock — In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground state wavefunction and ground state energy of a quantum many body system.The Hartree Fock method… … Wikipedia
Møller–Plesset perturbation theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation th … Wikipedia
Restricted Open-shell Hartree-Fock — (ROHF) is a variant of Hartree Fock theory for open shell molecules. It uses doubly occupied molecular orbitals as far as possible and then singly occupied orbitals for the unpaired electrons. This is the simple picture for open shell molecules… … Wikipedia