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Molecular orbitals , nuclear magnetic density functional theory, electron

Quantum computational methods are mainly used in systems for which electronic properties are of interest, such as molecular orbitals. Nuclear Magnetic Resonance (NMR) spectra, and polarizability. Usually an optimization process is carried out [3]. It consists in finding the structure which exhibits the lowest energy. The prerequisite in manipulating approximations to solve the Schrodinger equation gives rise to different approaches. They can be roughly classified into three major types ab initio (Hartree-Fock method and derivatives), density functional theory (DFT), and semiempirical methods, ab initio is a Latin locution which means from the... [Pg.106]


See other pages where Molecular orbitals , nuclear magnetic density functional theory, electron is mentioned: [Pg.214]    [Pg.527]    [Pg.199]    [Pg.433]    [Pg.3588]    [Pg.3587]    [Pg.67]    [Pg.65]    [Pg.1]    [Pg.523]    [Pg.172]    [Pg.523]   


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Density functional theory electrons

Density molecular

Density-functional theory molecular

Electron density function

Electron density functionals

Electron functionalization

Electron magnetism

Electron orbitals

Electron, orbiting

Electronic density function

Electrons nuclear theory

Magnet molecular

Magnetic orbital

Magnetism molecular

Magnetization density

Magnetization electronic

Molecular Orbitals Theory

Molecular electron density

Molecular functionality

Molecular magnetic

Molecular magnets magnetic

Molecular orbit theory

Molecular orbital theory

Molecular orbitals , nuclear magnetic

Molecular orbitals functions

Nuclear density

Nuclear theory

Orbit magnetism

Orbital electrons

Orbital functionals

Orbital magnetism

Orbital magnets

Orbitals, nuclear

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