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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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Application of the non-canonical method of molecular orbitals for investigation of electronic structures of conjugated hydrocarbons
TL;DR: Gineityte et al. as mentioned in this paper investigated the applicability of the non-canonical method of molecular orbitals (NCMO method) developed previously for saturated organic molecules (V.G. et al., 1995) and based on the direct obtaining of localized MOs and of the one-electron density matrix (DM) in the form of two interrelated power series.
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High-spin-low-spin transitions in Fe(II) complexes by effective Hamiltonian method
TL;DR: In this article, the high-spin-low-spin (HS-LS) transition in iron(II) complexes was studied by the recently developed quantum chemical effective Hamiltonian method using a trial wave function which is an antisymmetrized product of the fully correlated function of d-electrons and of the Slater determinant of the ligand MOs.
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The Hamiltonian for a weakly interacting trimer of polyatomic monomers
TL;DR: In this article, the body-fixed Hamiltonian for a trimer of polyatomic monomers is expressed in terms of the distances between the monomer centers of mass and of the orientation angles of the monomers relative to the body fixed frame.
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Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy
TL;DR: In this paper, an implementation of the spin-spin contribution to the zero-field splitting tensor within the projector augmented-wave (PAW) formalism is reported, using a single-determinant approach proposed by M. J. Rayson and P. R. Briddon.
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Exploring Biorthonormal Transformations of Pair-Correlation Functions in Atomic Structure Variational Calculations
TL;DR: In this article, the authors proposed to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis, which has the advantage of using targeted and optimally localized orbital sets for each PCF.