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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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Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.
Nicola Casati,Alessandro Genoni,Alessandro Genoni,Benjamin Meyer,Benjamin Meyer,Anna Krawczuk,Piero Macchi +6 more
TL;DR: The possibility of obtaining experimental charge density at high pressure has recently been demonstrated and the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene are reported on.
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A new method for calculating the rovibrational states of polyatomics with application to water dimer
TL;DR: In this paper, a new method is developed for calculating the lowest few rovibrational states of polyatomic molecules, using the discrete variable representation (DVR), which is an extension to the diagonalization-truncation procedure which has been used in most DVR calculations to date.
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The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters.
TL;DR: The resolution of the identity (RI) approximation is developed for the calculation of the electron-electron spin-spin coupling (SSC) interaction that is a central component of the zero-field splitting (ZFS) term in the effective spin Hamiltonian.
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Exchange‐correlation energies and correlation holes for some two‐ and four‐electron atoms along a nonlinear adiabatic connection in density functional theory
Rodolphe Pollet,François Colonna,Thierry Leininger,Hermann Stoll,Hans-Joachim Werner,Andreas Savin +5 more
TL;DR: In this article, the adiabatic connection procedure of density functional theory has been applied to two and four-electron atomic systems by following a nonlinear path that leads from the noninteracting Kohn-Sham reference system to the physical one.
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Theoretical autoionization spectra of 1s → π∗ excited N2 and N2O
TL;DR: In this paper, the authors present an implementation of the one centre approximation in an ab initio CI program that describes autoionization (or deexcitation) electron spectra of core to bound excited molecules and Auger spectra.