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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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Triplet excited state properties in variable gap π-conjugated donor–acceptor–donor chromophores
TL;DR: Intersystem crossing in π-conjugated donor–acceptor–donor chromophores is controlled by the strength of the donor-acceptor interaction.
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Extremely localized molecular orbitals: theory and applications
Maurizio Sironi,Maurizio Sironi,Alessandro Genoni,Monica Civera,Monica Civera,Stefano Pieraccini,Michela Ghitti +6 more
TL;DR: In this paper, the authors have developed efficient algorithms to determine extremely localized molecular orbitals (ELMOs), which represent a powerful tool for a number of purposes: they allow to reduce strongly the complexity of calculations on large systems and are easily transferable from one molecule to another, providing a suitable and efficient way to build up the electronic structure of large molecules.
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Hydrogen-hydrogen interaction in planar biphenyl: a theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods.
TL;DR: In this article, two different atomic energy partitioning methods, namely fractional occupation iterative Hirshfeld (FOHI) and interacting quantum atoms (IQA), were compared with the traditional virial-based approach of atoms in molecules (QTAIM).
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Vibronic Spectra of Perylene Bisimide Oligomers: Effects of Intermolecular Charge-Transfer Excitation and Conformational Flexibility
Fang Gao,Yi Zhao,WanZhen Liang +2 more
TL;DR: The simulations demonstrate that the contribution of CTEs becomes significant when the intermolecular distance is less than 4.5 Å for the π-π stacked PBI aggregates, and the mixed exciton model is prerequisite to explain the experimentally observed red-shift of the absorption spectra in this case.
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Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach†
TL;DR: The lowest singlet excitation energies obtained with the help of the new formalism for a number of model systems are compared with the results of the time-dependent density functional theory, with theresults of ab initio CASSCF/CASPT2 calculations, and with the experimental data.