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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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Do positrons measure atomic and molecular diameters
TL;DR: In this article, density functional calculations of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane were performed using higher-order terms going much beyond an induced dipole potential.
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Spin-Dependent operators in the spin-free quantum chemistry
M. M. Mestechkin,G. T. Klimko +1 more
TL;DR: In this article, the two-particle spatial density matrix components introduced by McWeeny are expressed in terms of the Fock coordinate wave function, which is constructed from an arbitrary function of N spatial coordinates.
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The coupled perturbed electron propagator in the two-particle-hole and extended two-particle-hole tamm-dancoff approximations
Theoretical developments and computational studies in chiroptical spectroscopies
TL;DR: In this paper, the authors propose a method to solve the problem of "uniformity" and "uncertainty" in the context of health care, and propose a solution.
Journal ArticleDOI
The role of energy denominators in self‐consistent field (SCF) calculations for open shell systems
TL;DR: In this paper, the authors compared the transformation of the molecular orbitals of open shell systems during a self-consistent field iteration step for two different approaches: the usual procedure of iterative diagonalization of a Fock matrix and a simplified direct approach using the gradient and the one-electron Hessian matrix in a space of orbital rotation parameters.