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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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On methods for converging open-shell Hartree-Fock wave-functions
M.F. Guest,V. R. Saunders +1 more
TL;DR: In this article, the level shifting technique of Saunders and Hillier is extended to allow guaranteed convergence of the restricted Hartree-Fock energy for many commonly found open-shell configurations.
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Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods.
TL;DR: A comparison of the presented expressions with the LR and SS ones enlightens the physical meaning of the terms included or neglected by these approaches and shows that SS agrees with the results of the four-level model, while LR includes a term classified as dispersion in previous treatments and neglects another related to electrostatic.
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Determination of the electron localization function from electron density
TL;DR: In this paper, an approximate determination of electron localization function (ELF) from electron density and its first and second derivatives is described, based on the accurate electron densities derived from X-ray diffraction data carried out for crystalline magnesium oxide, chlorine and urea.
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Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
TL;DR: In this paper, the authors present the necessary theoretical framework and the details of their implementation in the Amsterdam Density Functional program, where the use of fit functions for the density and to numerical integration are typical of density functional codes.
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Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems
TL;DR: In this paper, a general formalism for time-dependent linear response theory is presented within the framework of linear-combination-of-atomic-orbital crystalline orbital theory for the electronic excited states of infinite one-dimensional lattices (polymers).