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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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Journal ArticleDOI
Cumulant approach to the direct calculation of reduced density matrices: A critical analysis
TL;DR: This paper addresses a number of topics regarding the contracted Schrodinger equation (CSE), including the cumulant expansion of reduced density matrices (RDMs), and the reduction of the CSE to a connected form.
Book ChapterDOI
An Overview of Molecular Quantum Mechanics
TL;DR: In this article, the wave function is built up from a few configurations of occupied orbitals, which are then systematically refined by adding more and more configurational functions (CFs) in a typical configuration interaction (CI) calculation.
Journal ArticleDOI
Valence correlation bands of model oligomers of polyethylene: A Green’s function study by the band-Lanczos approach
TL;DR: In this paper, the authors report the inclusion of the band-Lanczos approach in the final diagonalization step of a one-electron Green's function calculation in the algebraic diagrammatic construction scheme.
Journal ArticleDOI
A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds
TL;DR: The joint analysis of these functions enriches the vision of atomic predispositions to the halogen bond formation and reveals details for their characterization.
Journal ArticleDOI
Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+
TL;DR: In this paper, an ab initio study of the pressure effects on the 4A2g ground state and the 4T2g and 2Eg excited states of Cr3+−doped K2NaGaF6 is presented.