spin-unrestricted Hartree-Fock

См. также в других словарях:

• Unrestricted Hartree-Fock — (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin are not equal. While restricted Hartree Fock theory uses a single molecular orbital twice, once multiplied by the α spin… …   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

• Méthode de Hartree-Fock non restreinte — La méthode de Hartree Fock non restreinte est une des applications théoriques les plus communément utilisées pour les composés à couche ouverte pour lesquels les nombres d électrons de chaque spin ne sont pas égaux. Principe Alors que la méthode… …   Wikipédia en Français

• 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

• 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

• UHFQ — abbr. (Spin) Unrestricted Hartree Fock with Quartet Annihilation …   Dictionary of abbreviations

• 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

• Møller-Plesset perturbation theory — (MP) is one of several quantum chemistry post Hartree Fock ab initio methods in the field of computational chemistry. It improves on the Hartree Fock method by adding electron correlation effects by means of Rayleigh Schrödinger perturbation… …   Wikipedia

• Crystal (software) — For other uses, see Crystal (disambiguation). CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it… …   Wikipedia