CH-353: Introduction to electronic structure methods

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Lectures in this course (49)

Explores types of basis sets, polarization, diffuse functions, Pople basis sets, and convergence in computational chemistry.

Hartree-Fock Method: Basis Set Superposition Error and CP Correction

Explores the Hartree-Fock method, emphasizing basis set errors and CP correction.

Post-HF Methods: MPn and CI

Explores Post-HF methods like MPn and CI to include electron correlation effects neglected by HF.

Basis set superposition error

Explores Basis Set Superposition Error in quantum chemistry calculations and the Counter-Poise correction to estimate it.

Hartree-Fock: Approximation & Wavefunction

Explains the Hartree-Fock approximation method and the process of minimizing the energy expression to find the wavefunction.

Hartree-Fock Method: Theory and Applications

Explores the Hartree-Fock method in quantum chemistry, emphasizing the variational principle and self-consistent solutions.

Hartree-Fock Energy: Two Electrons Case

Explores the Hartree-Fock energy expression for a 2-electron system and its applications.

Hartree-Fock Equations: Derivation and Solutions

Explains the derivation of Hartree-Fock equations and their solutions iteratively.

Hartree-Fock Methods: Types and Performance

Explores different types of HF methods, their performance, electron correlation, and post-HF methods.

Density Functional Theory: Troubleshooting, Pitfalls

Delves into troubleshooting errors and pitfalls in electronic structure methods, emphasizing the importance of integration grids and functional choices.

CI Continued/Many-Body Perturbation Theory

Explores Configuration Interaction methods, Slater determinants, exactness of full CI, matrix equations, Slater rules, challenges in full CI calculations, and Many-Body Perturbation Theory.

Hartree-Fock: Roothan Equations

Covers the Hartree-Fock Roothaan Equations and different types of Hartree-Fock methods, discussing their performance.

Potential Energy Scans and Trajectories Visualisation

Explores potential energy scans on complex molecules and demonstrates how to compute rotational barriers and visualize energy profiles.

Møller-Plesset Perturbation Theory

Covers Møller-Plesset perturbation theory, focusing on energy corrections and Slater-Condon rules.

Configuration Interaction: Excited State Configurations

Explores Configuration Interaction, Slater determinants, and matrix diagonalization in solving the many-electron Schrodinger equation.

Transition States and Barrier Heights

Explores finding transition states and barrier heights in chemical reactions through theory and practical exercises.

Size Extensivity & Coupled Cluster Theory

Explores size extensivity, coupled cluster theory, exponential form advantages, and energy principles in quantum chemistry.

Configuration Interaction II: Slater-Condon Rules

Covers the Slater-Condon rules for configuration interaction and determinants.

Configuration Interaction II: Correlation Energy and CSF's

Explores the calculation of correlation energy and CSF's in electronic structure calculations.

Density Functional Theory: Foundations and Applications

Explores Density Functional Theory, its foundations, practical applications, functionals, and challenges in kinetic energy expression.

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