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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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A generalized multistructural wave function
TL;DR: In this article, a generalized multistructural wave function is presented which combines the advantages of the self-consistent field molecular orbital (SCF•MO) and valence bond (VB) models, preserving the classical chemical structures but optimizing the orbitals in a selfconsistent way.
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Coulomb holes and correlation coefficients for electronic shells: The Be‐like ions
K. E. Banyard,M. M. Mashat +1 more
TL;DR: In this article, the Coulomb hole associated with any pair of occupied HF spin orbitals for a many-electron system was derived and the required partitioning of the known correlated second-order density matrix was achieved up to and including the pair correlation effects, by using the many-particle theory proposed by Sinanoglu.
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On the shape of spherically averaged Fermi-hole correlation functions in density functional theory. 1. Atomic systems
Vincenzo Tschinke,Tom Ziegler +1 more
TL;DR: In this article, the spherically averaged Fermi-hole correlation function in the Hartree-Fock theory was compared with the corresponding function employed in local density functional theory.
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Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30
TL;DR: In this article, a study of the solvatochromism of betaine-30 in a series of solvents of different characteristics using a continuum solvation model, the PCM, combined with the ZINDO semi-empirical model is presented.
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On the problem of fitting many-body potentials. I. The minimal maximum error scheme and the paradigm of metal systems
María J. López,Julius Jellinek +1 more
TL;DR: In this article, a minimal maximum error fitting scheme is implemented to obtain the values of the parameters of the Gupta-type potential for nickel, where only four of its five parameters are independent.