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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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Book ChapterDOI
SCF algorithms for HF electronic calculations
TL;DR: The Roothaan algorithm and the level-shifting algorithm are demonstrated to converge for large enough shift parameter, whatever the initial guess, and a new algorithm recently introduced by Le Bris and the author, the so-called Optimal Damping Algorithm (ODA) is details.
Journal ArticleDOI
Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin-Flip TD-DFT.
TL;DR: MRSF-TD-DFT is demonstrated to be capable of producing the correct double cone topology of the intersections and to describe the geometry of the lowest energy conical intersections and their relative energy with an accuracy matching the best multi-reference wavefunction methods.
Journal ArticleDOI
Atomic ionization potentials and electron affinities with relativistic and mass corrections
TL;DR: In this article, the first-order perturbation theory with an approximate Schrodinger form of the Dirac-Coulomb-Breit Hamiltonian was examined for ionization potentials (IPs) and electron affinities (EAs) of atoms with an atomic number Z ≥ 54.
Journal ArticleDOI
Direct determination of the rotational barrier in ethane using perturbation theory
TL;DR: In this article, a transition state perturbation method for determining the energy barrier to hindered rotation in ethane is presented, using coupled Hartree-Fock perturbations.
Book ChapterDOI
A Qualitative Valence Bond Model for Organic Reactions
TL;DR: In this paper, a qualitative methodology for constructing states from their valence bond (VB) building blocks is developed, which is used initially to describe states for representative species; a covalent bond, species which possess an average of one electron per site (e.g., allyl radical, etc.).