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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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Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions.
TL;DR: Analytic gradient expressions for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions are derived using a Lagrangian approach for the restricted and unrestricted Hartree-Fock references.
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Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways.
Louis Noodleman,Wen-Ge Han +1 more
TL;DR: This work focuses on the resting states and intermediates of redox-active metalloenzymes and electron transfer proteins, showing how comparisons of DFT-calculated spectroscopic parameters with experiment and evaluation of related energies and geometries provide important information.
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Interchain Electronic Excitations in Poly(phenylenevinylene) (PPV) Aggregates
TL;DR: The semi-empirical collective electronic oscillators (CEO) approach based on a time-dependent Hartree−Fock approximation is applied to analyze formation of interchain electronic excitations in PPV aggregates composed of two weakly coupled chain segments as discussed by the authors.
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Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential
Paul L. A. Popelier,Éric Brémond +1 more
TL;DR: In this article, the topology of the nuclear potential, Vnuc(r), of just over 130 molecules and molecular complexes is investigated and compared with the electron density (r), as nuclear positions are kept fixed in this comparison.
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On the perturbation of multiconfiguration wave functions
TL;DR: In this article, a simple variant of perturbation theory is used to correct reference states of a general multiconfigurational character, where the perturbed wave function is expanded in a complete set of determinants from which the reference function is projected out.