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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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Journal ArticleDOI
Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory
TL;DR: This work gives an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisyMMetrizations to those within atoms and between atoms, which creates a natural antisympetrizated method that is useful for large molecules.
Book ChapterDOI
Intermediate Hamiltonian Formulations of the Fock-Space Coupled-Cluster Method: Details, Comparisons, Examples
Leszek Meissner,Monika Musiał +1 more
TL;DR: In this article, the Fock-space coupled-cluster method is proposed to deal efficiently with open-shell systems with a strong degree of quasi-degeneracy, which is a generalization of the many-body perturbation expansion.
Journal ArticleDOI
Approximate solution of the Dirac equation using the partitioning technique
R.E. Moss,H.P. Trivedi +1 more
TL;DR: In this article, it is shown how the partitioning method of Lowdin may be used to obtain approximate solutions to the Dirac equation, using a novel separation of the partitioned wave equation perturbation theory may be employed with the solutions of the Schrodinger equation as the zeroth order functions.
Posted ContentDOI
A mathematical perspective on density functional perturbation theory
Eric Cancès,Nahia Mourad +1 more
TL;DR: In this article, a mathematical analysis of the perturbation method for extended Kohn-Sham models, in which fractional occupation numbers are allowed, is presented, and a proof of Wigner's (2n + 1) rule is provided.
Journal ArticleDOI
Computational linear dependence in molecular electronic structure calculations using universal basis sets
David Moncrieff,Stephen Wilson +1 more
TL;DR: In this article, the authors compare the computational linear dependence associated with the various basis sets employed and the consequential effects of the calculated energies on the accuracy of the Hartree-Fock energies.