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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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A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants
TL;DR: In this paper, a hierarchy of one-to n-center quantities (multi-center bonding indices) is defined, which can be easily decomposed into one-electron components, each of them partnered with a oneelectron function (natural adaptive orbital, NAdO).
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Electron density and the chemical bond. A reappraisal of Berlin's theorem
Mark A. Spackman,E. N. Maslen +1 more
TL;DR: In this paper, it was shown that the effect on binding is large only for features close to the nuclei, and that the importance of features in the deformation density is not justified by the theorem on which the assumption is based.
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Analytic response theory for the density matrix renormalization group
TL;DR: In this paper, an analytic response theory for the density matrix renormalization group was proposed, whereby response properties correspond to analytic derivatives of density matrices with respect to the applied perturbations.
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Valence bond approach to the pariser-parr-pople hamiltonian and its application to simple π-electron systems
X. Li,Josef Paldus +1 more
TL;DR: In this paper, the Pariser-Parr-Pople (PPP) method is implemented for the valence bond (VB) type hamiltonians, using the Clifford algebra unitary group approach (CAUGA) and various overlapenhanced atomic orbital (AO) basis sets.
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Moments of the electron momentum density: Requirements for ab initio and density functional theory calculations
James R. Hart,Ajit J. Thakkar +1 more
TL;DR: In this article, the moments of the electron momentum density are calculated for 68 closed-shell molecules in their ground states and equilibrium geometries using Hartree-Fock, Moller-Plesset perturbation theory, coupled cluster, and six density functional theory (DFT) methods, using a number of basis sets of contracted Gaussian-type functions.