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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
Citations
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Journal ArticleDOI
One-electron images in real space: natural adaptive orbitals.
TL;DR: A general procedure to construct a set of one‐electron functions in chemical bonding theory, which remain physically sound both for correlated and noncorrelated electronic structure descriptions, are introduced.
Journal ArticleDOI
Structures and Stabilities of CaO and MgO Clusters and Cluster Ions: An Alternative Interpretation of the Experimental Mass Spectra
TL;DR: In this paper, the structures and relative stabilities of doubly charged nonstoichiometric (CaO)nCa2+ (n = 1−29) cluster ions and MgO(n = 3, 6, 9, 12, 15, 18, 18) clusters are analyzed.
Journal ArticleDOI
Development of a New Interatomic Potential for the Modeling of Ligand Field Effects
TL;DR: In this article, a new type of interatomic potential, based on the angular overlap model, has been developed in order to model compounds containing nonspherical transition metal ions, which has been implemented within the computational package GULP.
Journal ArticleDOI
Spintronics: electron spin coherence, entanglement, and transport
TL;DR: In this paper, the authors considered two electrons in a coupled GaAs double-quantum-dot structure and explored the Hilbert space of the double-dot Hilbert space for spin relaxation and coherence in electronic materials.
Book ChapterDOI
First-principles calculations of anharmonic vibrational spectroscopy of large molecules
TL;DR: In this paper, the authors describe the methods for computing directly the anharmonic vibrational spectra of polyatomic molecules from potential surface points obtained from electronic structure theory, and the focus is laid on the state of the art of the methodology, on the approximations and the algorithms involved and their limitations.