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Methods of molecular quantum mechanics
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TLDR
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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On the definition of local spin in relativistic and nonrelativistic quantum chemistry.
TL;DR: The transition from four-component theory to the two- and one-component Douglas-Kroll-Hess framework with respect to the electronic density is considered and the relevance of spin contamination and the effect of the approximate nature of contemporary density functionals is discussed.
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Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids
TL;DR: In this paper, the vibrational self-consistent field (VSCF) was used to fit analytical potential surfaces for the HRgY molecules and for the interactions between HR gY and the matrix atoms Rg.
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Electron spin resonance g tensors from general Hartree–Fock calculations
TL;DR: In this article, the Hartree-Fock (GHF) method is used to calculate the electron spin resonance (ESR) g tensor as a derivative of the energy.
Excitonic couplings and electronic coherence in bridged naphthalene dimers
TL;DR: In this article, the collective electronic oscillator was combined with the oblique Lanczos algorithm to calculate the electronic excitations of naphthalene and a family of bridged naphthylene dimers.
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On the use of Brillouin-Wigner perturbation theory for many-body systems
Ivan Hubač,Ivan Hubač,S. Wilson +2 more
TL;DR: The use of Brillouin-Wigner perturbation theory in describing many-body systems is critically re-examined in this paper, where the authors consider the use of perturbations in the context of many body systems.