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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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Distributed molecular polarisabilities and asymptotic intermolecular interaction energies
Fazle Rob,Krzysztof Szalewicz +1 more
TL;DR: In this paper, a mathematically rigorous strategy applying constrained density fitting that practically removes the so-called charge-flow terms has been proposed, which gives asymptotic dispersion energies without the artefacts plaguing the previously used methods.
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The relativistic coupled-cluster method: transition energies of bismuth and eka-bismuth
TL;DR: In this article, the relativistic coupled-cluster method was used to predict the transition energies of bismuth and eka-bismuth (element 115) for the Dirac-Fock-Breit equations.
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Setting and Analysis of the Multi-configuration Time-dependent Hartree–Fock Equations
TL;DR: In this paper, the authors formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction, which consist in approximating the N-particle Schrodinger wavefunction by a linear combination of (time-dependent) Slater determinants.
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Spin-orbit interactions from self consistent field wavefunctions
TL;DR: In this article, the spin-orbit Hamiltonian HLS, including both the spinsame orbit and spin-other orbit terms, are studied at the self consistent field (SCF) level of theory.
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CASSCF version of density functional theory
TL;DR: An ab initio complete active space self-consistent field (CASSCF) version of the density functional theory (DFT) approach, based on the partially interacting reference system, is presented in this article.