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These notes on Quantum Chemistry were written by Professor David Sherrill as a resource for students at the college through post-graduate level interested in quantum mechanics and how it is used in chemistry. A Brief Review of Elementary Quantum Chemistry has been used by college students and curious high-school students worldwide. Other notes have been used in the NSF Workshop on Theoretical and Computational Chemistry, a week-long workshop which introduces faculty at 2-year and 4-year colleges to modern techniques in chemical theory and computation for incorporation into their research, classroom teaching, and laboratory modules.

• A Brief Review of Elementary Quantum Chemistry (PDF)
• General Introduction to Electronic Structure Theory
• An Introduction to Electronic Structure Theory Mathematics and Notation (PDF) (video)
• Atomic Term Symbols
• Term Symbol Example
• Molecular Orbital Diagram for Homonuclear Diatomic Molecules
• Elementary Linear Algebra

• Introduction to Molecular Mechanics
• Introduction to Hartree-Fock Molecular Orbital Theory (video1, video2)
• Basis Sets (video)
• Introduction to Electron Correlation
• Intro to Density Functional Theory (video)
• Density Functional Theory (video)
• Semiempirical Methods (video)
• Configuration Interaction (video)
• Multi-Configurational Self-Consistent-Field (MCSCF) (PDF)
• Many-Body Perturbation Theory (video)
• Coupled-Cluster Theory (video)
• Potential Energy Surfaces
• Geometry Optimization (video)
• Molecular Vibrations (video)
• Computing Thermodynamic Quantities (video)
• Nondynamical Electron Correlation (video)
• Excited Electronic States (video)
• Counterpoise Correction and Basis Set Superposition Error
• Performance of Computational Chemistry Methods
• Practical Advice for Quantum Chemical Computations (video)

• The Born-Oppenheimer Approximation (PDF)
• Time Evolution of Wavefunctions (PDF)
• Angular Momentum Summary (PDF)
• The Unitary Group Form of the Hamiltonian (PDF)
• Introduction to Hartree-Fock Theory (PDF) (video1, video2)
• Permutational Symmetries of Integrals (PDF)
• Notes on Excited Electronic States (PDF)
• The Quantum Harmonic Oscillator (PDF)
• Assigning Symmetries of Vibrational Modes (PDF)
• Notes on Density Fitting (PDF)
• Configuration Interaction Singles (CIS) For Excited Electronic States (PDF)
• Analytic Gradients of Configuration Interaction Energies (PDF)
• Computational Scaling of Configuration Interaction Methods (PDF)
• The Davidson Correction (PDF)
• Basis Set Superposition Error (BSSE) vs Basis Set Incompleteness Error (BSIE)

• Pulay's Direct Inversion of the Iterative Subspace (DIIS) Convergence Acceleration Method (PDF)

• Sample Z-Matrix Inputs from Prof. Martin Head-Gordon's group
• Notes on Basis Sets and Integral Evaluation by Drs. Justin Fermann and Edward Valeev
• Resources at iOpenShell by Prof. Anna Krylov

Copyright Notice: These documents were originally created for internal use. Although we have made them available for browsing, they should be considered works in progress, and we do not guarantee their accuracy or validity. Each document is copyrighted by the author. Please do not copy, reproduce, transmit, modify, or redistribute in any form without the author's written consent.