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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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Density functional method including weak interactions: Dispersion coefficients based on the local response approximation.
Takeshi Sato,Hiromi Nakai +1 more
TL;DR: A new method to calculate the atom-atom dispersion coefficients in a molecule is proposed for the use in density functional theory with dispersion (DFT-D) correction, applicable to any geometry, free from physical constants such as van der Waals radii or atomic polarizabilities, and computationally very efficient.
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The fourth age of quantum chemistry: molecules in motion
Attila G. Császár,Csaba Fábri,Tamás Szidarovszky,Edit Mátyus,Tibor Furtenbacher,Gábor Czakó,Gábor Czakó +6 more
TL;DR: In this Perspective three fundamental algorithms for the variational solution of the time-independent nuclear-motion Schrödinger equation employing exact kinetic energy operators are presented: one based on tailor-made Hamiltonians, one on the Eckart-Watson Hamiltonian, and one on a general internal-coordinate Hamiltonian.
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The nature of the hydrogen bond: a synthesis from the interacting quantum atoms picture.
TL;DR: The results show that the nonclassical contributions to hydrogen bonding are spatially localized, involving only the H atom and its two nearest neighbors.
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Gas phase nucleophilic substitution
Jon K. Laerdahl,Einar Uggerud +1 more
TL;DR: The literature on gas phase nucleophilic substitution reactions at aliphatic carbon has been reviewed in this article, focusing on journal articles published in the period 1990-2001, with an emphasis on journal article published in 1990-2002.
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Modification of the Roothaan equations to exclude BSSE from molecular interaction calculations
TL;DR: In this paper, the Roothaan equations have been modified to compute molecular interactions between weakly bonded systems at the SCF level of theory without the basis set superposition error (BSSE).