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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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Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model
TL;DR: In this article, a nonequilibrium approach to the analytical evaluation of infrared frequencies and intensities for molecules in solution within the polarizable continuum model framework is presented, where the dependence of the results on the choice of the functional and of the basis set, as well as on the cavity geometry, is considered.
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Coupled Cluster Theory with Emphasis on Selected New Developments
TL;DR: Coupled cluster (CC) methods for the description of the correlated motion of electrons and nuclei are reviewed with emphasis on selected new initiatives in this article, where the basic aspects of standard electronic CC theory are described including the rationale behind the most widely used coupled cluster singles and doubles (CCSD) and the CCSD(T) approach.
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Excitation energies of a molecule close to a metal surface
Stefano Corni,Jacopo Tomasi +1 more
TL;DR: In this paper, a model for the calculation of excitation energies of molecules close to a metal surface is presented, where the molecule is treated at the density functional theory (DFT) or Hartree-Fock (HF) level and the excitation energy is calculated through a time dependent DFT or time dependent HF procedure, in the case modified to take into account nonlocal effects in the response to the metal.
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Kohn's theory of the insulating state: a quantum-chemistry viewpoint.
TL;DR: It is shown how the localization/delocalization of the many-body wave function shows up when considering either three-dimensional clusters of increasing size or quasi-one-dimensional systems (linear polymers, nanotubes, and nanowires) of increasing length, within the ordinary "open" boundary conditions adopted for finite systems.
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Calculations of nuclear magnetic shielding in paramagnetic molecules
TL;DR: In this article, first principles methods for calculating the nuclear shielding tensor in open-shell, paramagnetic molecules, dealing with the case of small spin-orbit coupling that, in turn, implies the best applicability to light, organic compounds.