Open AccessBook
Methods of molecular quantum mechanics
Reads0
Chats0
TLDR
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
Citations
More filters
Journal ArticleDOI
Computation of molecular parity violation using the coupled-cluster linear response approach
Ľuboš Horný,Martin Quack +1 more
TL;DR: In this article, a coupled-cluster linear response approach for the computation of parity violation in the PSI3 code has been proposed and applied to molecules such as hydrogen peroxide (HOOH), hydrogen disulfide (HSSH), and dichlorinedioxide (ClOOCl).
A simple tight-binding approach to Time-Dependent Density-Functional Response-Theory
TL;DR: In this paper, an extension of the SelfConsistent Charge DensityFunctional Tight-Binding (SCC-DFTB) method is proposed, which allows the calculation of the optical properties of finite systems within Time-Dependent Density-Functional Response-Theory (TD-DFRT).
Journal ArticleDOI
Quantum Mechanical Studies of Intensity in Electronic Spectra of Fluorescein Dianion and Monoanion Forms
TL;DR: In this article, the authors applied the density functional theory (DFT) B3PW91/6-311G model to clarify the difference in the geometrical and electronic structure of the dianion molecule and that of monoanion in influencing fluorescence.
Journal ArticleDOI
The Structure of Physical Explanation
TL;DR: In this paper, the D-N account of physical explanation is discussed, and it is seen to restrict the scope of explanation in physical science because it imposes the requirement that the explanandum must be deducible from the explanans.
Journal ArticleDOI
Ab initio valence‐electron‐only molecular electronic structure calculations: Theory and test applications
TL;DR: In this paper, a new method for performing molecular electronic structure calculations using electronic wave functions which make explicit reference only to valence electrons is presented, which contains no adjustable parameters and makes use of projection operators to project out the core function space from the valenceelectron wave function.