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Notes on Quantum Chemistry

Notes on Quantum Chemistry
Author: David Sherrill
Url: http://vergil.chemistry.gatech.edu/notes/
Format: Html,Pdf
Year: 2001
Category: Quantum Chemistry
Clicks: 13

Contents: A Brief Review of Elementary Quantum Chemistry; Computational Quantum Chemistry; An Introduction to Electronic Structure Theory; Atomic Term Symbols; Term Symbol Example; Elementary Linear Algebra; Computational Chemistry; Short Introduction to Hartree-Fock Molecular Orbital Theory; Basis Sets; Introduction to Electron Correlation; Density Functional Theory; Configuration Interaction; Many-Body Perturbation Theory; Coupled-Cluster Theory; Potential Energy Surfaces; Geometry Optimization; Molecular Vibrations; Computing Thermodynamic Quantities; Nondynamical Electron Correlation; Counterpoise Correction and Basis Set Superposition Error; Practical Advice for Quantum Chemical Computations; General Quantum Chemistry; The Born-Oppenheimer Approximation; Time Evolution of Wavefunctions; Angular Momentum Summary; The Unitary Group Form of the Hamiltonian; Introduction to Hartree-Fock Theory; Permutational Symmetries of Integrals; Notes on Excited Electronic States; The Quantum Harmonic Oscillator; Assigning Symmetries of Vibrational Modes; Notes on Density Fitting; Configuration Interaction Singles (CIS) For Excited Electronic States; Analytic Gradients of Configuration Interaction Energies; Computational Scaling of Configuration Interaction Methods; The Davidson Correction; Computational Implementation; Pulay\'s Direct Inversion of the Iterative Subspace (DIIS) Convergence Acceleration Method.

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