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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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Expectation values in two-component relativistic theories
TL;DR: It is shown that the picture-changed operators and the IODK wave functions generate essentially equivalent expectation values in comparison with those calculated by the four-component Dirac-type method.
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The Dispersion Interaction between Quantum Mechanics and Effective Fragment Potential Molecules
TL;DR: A method for calculating the dispersion energy between molecules modeled with the general effective fragment potential (EFP2) method and those modeled using a full quantum mechanics method, e.g., Hartree-Fock (HF) or second-order perturbation theory, is presented.
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Vibrationally resolved absorption and emission spectra of rubrene multichromophores: temperature and aggregation effects.
Fang Gao,WanZhen Liang,Yang Zhao +2 more
TL;DR: It is found that the spectral behavior of rubrene aggregates is very much dependent on aggregation details, and as the temperature increases, higher excitonic states become populated, and low-energy dark states in H-aggregated oligomers become observable gradually while the peak intensities near the 0-0 transition decrease for J-agg Regained oligomers.
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Total energies of alkanes in terms of through-space and through-bond interactions. Analysis of the one-electron density matrix
TL;DR: Gineityte et al. as discussed by the authors introduced the rebonding matrix, which is among the building blocks of the transformed one-electron density matrix and describes redistribution of bond orders when making up an alkane molecule.
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Classical structures in modern valence bond theory
TL;DR: In this paper, the results of ab initio valence bond calculations, in which both structure coefficients and orbital forms are optimized, are analyzed and the origin of structures in which the optimum orbitals are no longer "atomic" in character but instead delocalized, is traced back to the presence of certain symmetries in the wave function.