Titlebook: Quantum Computational Chemistry; Modelling and Calcul Taku Onishi Book 2018 Springer Nature Singapore Pte Ltd. 2018 Chemical bonding rule a

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Book 2018etical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecu

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Book 2018lling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced. .

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Quantum Theoryparticles such as electron, proton and neutron. In Bohr model, quantum effect is incorporated through the concept of matter wave. In the case of hydrogen, the orbit radius was estimated to be 0.5292 Å, corresponding to the experimental distance. In addition, the discrete energy was also reproduced.

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Basis Functional orbital was considered. By the introduction of basis functions, Hartree-Fock equation can be expressed as matrix equation. In Hartree-Fock matrix equation, the problem is converted to obtain expansion coefficients and orbital energies numerically by self-consistent-field (SCF) calculation. A set

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Electron Correlationt, is theoretically treated in an average manner. For example, Coulomb hole cannot be quantitatively represented, though Fermi hole can be represented. To incorporate electron correlation effect accurately, several calculation methods beyond Hartree-Fock such as configuration interaction (CI), coupl

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Atomic Orbital Calculationarding 3d orbital, 6D expression is often utilized. The real . orbital is different from 6D . orbital. It is represented by the hybridization between 6D ., . and . orbitals. Electron configuration rule empirically predicts an atomic electron configuration. Electrons are allocated to realize maximum

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