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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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Long‐range correction for density functional theory
Takao Tsuneda,Kimihiko Hirao +1 more
TL;DR: Long-range correction for exchange functionals in Kohn-Sham density functional theory and its applicability are reviewed in this article, where valence occupied and unoccupied orbital energies are quantitatively reproduced in a comprehensive manner.
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First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches.
Dimitrios Maganas,Michael Roemelt,Michael Hävecker,Michael Hävecker,Annette Trunschke,Axel Knop-Gericke,Robert Schlögl,Robert Schlögl,Frank Neese +8 more
TL;DR: For the first time excellent agreement between theoretically predicted and experimentally measured vanadium L-edge NEXAFS spectra of V2O5 was achieved, indicating that the covalency of the metal-ligand bonds is correctly described by the calculations.
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Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory
TL;DR: In this paper, the Perdew-Zunger selfinteraction correction (SIC) was implemented selfconsistently within a molecular density functional theory (DFT) program, using the Krieger-Li-Iafrate approximation to the optimized effective potential, and the Vosko-Wilk-Nusair (VWN) functional.
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Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
TL;DR: In this article, the authors introduced an excited state theory for the optimized orbital coupled cluster doubles (OO-CCD) and valence optimized orbital Coupled Clustering Doubles (VOO)-CCD models, and derived the equations for transition energies using a similarity transformed Hamiltonian.
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Extent and limitations of density-functional theory in describing magnetic systems
TL;DR: In this article, the performance of density-functional theory to solve the exact, nonrelativistic, many-electron problem for magnetic systems has been explored in a new implementation imposing space and spin symmetry constraints, as in ab initio wave function theory.