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1 post-Hartree-Fock quantum chemical methods
Универсальный англо-русский словарь > post-Hartree-Fock quantum chemical methods
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2 квантовохимические методы, выходящие за пределы приближения Хартри-Фока
Универсальный русско-английский словарь > квантовохимические методы, выходящие за пределы приближения Хартри-Фока
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3 квантовохимические методы, выходящие за рамки приближения Хартри-Фока
Универсальный русско-английский словарь > квантовохимические методы, выходящие за рамки приближения Хартри-Фока
См. также в других словарях:
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
Ab initio quantum chemistry methods — are computational chemistry methods based on quantum chemistry.[1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.[2][3] The… … Wikipedia
Computational chemical methods in solid-state physics — follow the same approach as they do for molecules, but with two differences. First, the translational symmetry of the solid has to be utilised, and second, it is possible to use completely delocalised basis functions such as plane waves as an… … Wikipedia
Quantum chemistry — is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behavior of atoms and molecules as pertaining to their reactivity is one … Wikipedia
Quantum chemistry composite methods — are ab initio post Hartree Fock methods in computational chemistry that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set with methods that employ lower… … Wikipedia
PQS (chemical) — PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay s group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is… … 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
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
Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… … Wikipedia
Chimie numérique — La chimie numérique (désignée parfois aussi par l anglicisme chimie computationnelle) est une branche de la chimie et/ou de la physico chimie qui utilise les lois de la chimie théorique exploitées dans des programmes informatiques spécifiques… … Wikipédia en Français
Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory … Wikipedia