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Methods of molecular quantum mechanics
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In this article, a survey of many-electron wavefunctions spin and permutation symmetry is presented, including the Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties Dynamic properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts RelativisticAbstract:
Introductory Survey Mathematical Methods Many-Electron Wavefunctions Spin and Permutation Symmetry Digression: The Electron Distribution Self-Consistent Field Theory Valence Bond Theory Multiconfiguration SCF Theory Perturbation Theory and Diagram Techniques Large-Scale CI and the Unitary-Group Approach Small Terms in the Hamiltonian Static Properties Dynamic Properties and Response Theory Propagator and Equation-of-Motion Methods Intermolecular Forces Appendixes: Atomic Orbitals Angular Momentum Symmetry and Group Concepts Relativistic Terms in the Hamiltonian References Indexread more
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Molecular interactions: a study of charge transfer effects
Claudio Amovilli,Roy McWeeny +1 more
TL;DR: In this article, a perturbation method based on a matrix decomposition of the Hamiltonian relative to a basis of Weyl-Rumer VB structures was proposed to calculate the charge transfer energy.
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The consequences of neglecting permutation symmetry in the description of many‐electrons systems
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Density Functional Theory as a Data Science.
TL;DR: This review shows that DFT exchange-correlation functionals with physical corrections are the most sophisticated target functions that are physically legitimated, even from the viewpoint of data science.
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Semiempirical modeling free energy surfaces for proton transfer in polar aprotic solvents
TL;DR: In this paper, a method of calculation of a free energy surface (FES) of the proton transfer (PT) reaction in a polar aprotic solvent is developed based on the two-state (valence bond) VB description of the solute combined with recent continuum medium models.
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Theory of electron transfer in donor–acceptor pairs
V. A. Zasukha,S. V. Volkov +1 more
TL;DR: The wave functions of donor-acceptor pairs before and after electron transfer are written as a product of the electron-vibrational wave function of the donor and acceptor with allowance for the change in the number of electrons on these particles by one after transition.