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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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Slow magnetization dynamics in a series of two-coordinate iron(II) complexes
Joseph M. Zadrozny,Mihail Atanasov,Mihail Atanasov,Aimee M. Bryan,Chun Yi Lin,Brian D. Rekken,Philip P. Power,Frank Neese,Jeffrey R. Long +8 more
TL;DR: In this paper, a series of two-coordinate complexes of iron(II) were prepared and studied for single-molecule magnet behavior, and the spin reversal barriers were fit by employing a sum of tunneling, direct, Raman and Orbach relaxation processes, resulting in spin reversal barrier of Ueff = 181, 146, 109, 104, and 43 cm−1 for 1−5, respectively.
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Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
TL;DR: It is shown that for medium sized molecules the total wall clock time required to complete the LPNO-CCSD calculations is only two to four times that of the preceding self-consistent field (SCF) and these methods are highly suitable for large-scale computational chemistry applications.
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Understanding reactivity with Kohn–Sham molecular orbital theory: E2–SN2 mechanistic spectrum and other concepts
TL;DR: In this article, a detailed understanding of the electronic structure of a reaction system can help recognize certain characteristics of the process, yielding valuable mechanistic concepts, such as the E2−SN2 spectrum.
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The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
Andreas Dreuw,Michael Wormit +1 more
TL;DR: The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a series of ab initio methods for the calculation of excited states based on perturbation theory.
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The Bravyi-Kitaev transformation for quantum computation of electronic structure
TL;DR: An alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev, is developed that reduces the simulation cost to O(log n) qubit operations for one fermionic operation and demonstrates the superior efficiency of the Bravyi-Kitaev method for all quantum computations of electronic structure.