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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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Various formulations of the Fock-space coupled-cluster method: Advantages and disadvantages in their practical implementations
TL;DR: Attempts that have been made to reformulate the Fock-space coupled-cluster method in order to obtain more efficient and dependable computational schemes allowing more extensive use of the approach are presented.
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Konsequenzen des Koopmansschen Theorems in den Restricted Hartree Fock Methoden für open-shell-Systeme
Joachim Sauer,Christoph Jung +1 more
TL;DR: In this article, the ionization potentials are obtained as eigenvalues of a special matrix and the results for the elements of this matrix are derived for systems having a doublet ground state.
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A diagram technique for nonorthogonal electron group functions. I: Right coset decomposition of symmetric group
Lev Kantorovich,B. P. Zapol +1 more
Abstract: For an N‐electron system partitioned into a set of electron groups, an expanded arrow diagram (EAD) technique is proposed. It is useful when the wave function of the system is approximated by an antisymmetrized product of mutually nonorthogonal group functions. The technique provides a graphic representation of the right (left) coset decomposition of the symmetric group SN with respect to its subgroup S0 generated by all the intragroup permutations. The connection between the EADs and arrow diagrams of Matsen, Klein et al., and Wilson is stated and used to prove the validity of the arrow diagram representation of the double coset decomposition of SN with respect to S0, as well as to obtain the decomposition coefficients explicitly. The technique is applicable to systems composed of any finite or infinite number of electron groups each containing an arbitrary number of electrons.
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Hole-particle characterization of coupled-cluster singles and doubles and related models.
A. V. Luzanov,Oleg V. Prezhdo +1 more
TL;DR: This work presents a simplified method for estimating the hole-particle density matrices for coupled-cluster singles and doubles (CCSD), and derives special types of two-center indices, termed charge transfer correlation indices, which reveal the concealed effects of atomic influence on electronic redistribution due to electron correlation.
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Rotational–vibrational resonance states
Attila G. Császár,Irén Simkó,Tamás Szidarovszky,Gerrit C. Groenenboom,Tijs Karman,Ad van der Avoird +5 more
TL;DR: The basic concepts related to and the relevance of shape and Feshbach-type rotational-vibrational resonance states are reviewed, theoretical methods and computational tools allowing their efficient determination are discussed, and numerical examples from the authors' previous studies on the identification and characterization are shown.