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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
A new self‐consistent‐field valence bond method. II. The effective spin Hamiltonian
TL;DR: In this article, the effective spin Hamiltonian obtained in the SCF VB method proposed previously is examined in detail for conjugated π systems (linear polyenes and monocyclic systems) within the Pariser-Parr-Pople (PPP) model.
Journal ArticleDOI
Validity of the single-particle description and charge noise resilience for multielectron quantum dots
TL;DR: In this paper, an optimal set of single-particle states for few-electron quantum dots (QDs) using the method of natural orbitals (NOs) were constructed.
Journal ArticleDOI
An efficient state-specific scheme of time-dependent density functional theory
TL;DR: In this paper, a state-specific scheme for time-dependent density functional theory (SS-TDDFT) based on the Davidson algorithm is presented for speeding up TDDFT calculations by screening transitions that contribute to a specific excitation.
Book ChapterDOI
Many Center AO Integral Evaluation Using Cartesian Exponential Type Orbitals (CETO'S)
Ramon Carbó,Emili Besalú +1 more
TL;DR: In this article, a general, simple and pedagogical framework based on Cartesian exponential type orbitals (CETO's) functions, to obtain atomic and molecular integrals, which can be potentially used within a LCAO computational system, is discussed.
Journal ArticleDOI
Diamagnetic contributions to the nuclear spin–spin coupling constants of several small molecules. An application of Monte Carlo integration methods to molecular one‐electron properties
TL;DR: In this article, a numerical Monte Carlo integration procedure has been developed for calculation of J1a, the diamagnetic contribution to the nuclear spin-spin coupling constant from an arbitrary molecular charge density.