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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
Linear-scaled excited state calculations at linear response time-dependent Hartree–Fock theory
Masanori Miura,Yuriko Aoki +1 more
TL;DR: In this article, a localised molecular orbital (LMO) based TDHF algorithm is proposed for poly-acetylene molecules, which provides significant shorter CPU time than conventional TDHF calculations and near O(N) computing cost.
Book ChapterDOI
A Guided Tour Through Modern Charge Density Analysis
TL;DR: In this paper, a concise summary is provided on the basic aspects of charge density analysis and an overview of the charge density research and developments over the last 10 years, with a glimpse is given to the issues which are treated in more details in the remaining chapters of this book.
Journal ArticleDOI
Extended basis CNDO calculations of linear and nonlinear electric susceptibilities of some molecular dianions and carbonions using coupled Hartree–Fock perturbation theory
J. Waite,M. G. Papadopoulos +1 more
TL;DR: The results of calculating the average polarizabilities, first and second hyperpolarizabilities and molar Kerr constants of C5H, C6H, 2-C10H, 3-C14H and C8H are reported in this article.
Journal ArticleDOI
About some questions relative to the arbitrariness of signs: Their possible consequences in matrix signatures definition and quantum chemical applications
TL;DR: In this article, a generalization of the sign to N-dimensional mathematical objects is discussed, based on the previously described concepts of vector semispaces and their organization in shells, which can be considered as possible conventions, situated far away from the classical Boolean sign structure.
Journal ArticleDOI
Ab initio group model potentials: Application to the study of intermolecular interactions
TL;DR: In this paper, a method for the determination of ab initio group model potentials within the Hartree-Fock framework is reported, based on the core model potential approach and allowing the replacement of a group by a polycenter model potential having a local molecular symmetry.