Lectures related to Electronic Structure Methods

Quantum Chemical Electronic Structure Methods

Explores quantum chemical electronic structure methods, including basis sets and the Hartree-Fock method.

Hartree-Fock Method: Basis Sets and Quantum Chemistry

Explores the Hartree-Fock method, basis sets, Slater determinants, and quantum chemistry concepts like spin contamination and Hund's rule.

Q&A Session: Written Exam Details and Electronic Structure Methods

Covers written exam details and electronic structure methods for computational chemistry.

Basis set superposition error

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

Hartree-Fock Methods: Types and Performance

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

Computational Chemistry: Basics and Applications

Series covers diverse computational chemistry approaches and their applications in organic chemistry.

Quantum Chemistry Fundamentals

Introduces the fundamentals of quantum chemistry, including Hartree-Fock wavefunctions and density functional theory.

Electronic Structure Methods

Covers the derivation of Hartree-Fock equations, two-electron integrals, dynamical and static correlation, continuous basis functions, spin contamination, and the coupled cluster method.

Size Extensivity and Consistency in Quantum Chemistry

Explores size extensivity and consistency in quantum chemistry, post-Hartree-Fock methods, and perturbed wavefunction expansion.

Basis Sets II: Types and Accuracy

Explores different types of basis sets, polarization functions, and accuracy challenges in computational chemistry.

Electron Correlation: Theory and Methods

Explores electron correlation, exchange-correlation holes, and post-Hartree-Fock methods for accurate electronic structure calculations.

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

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

Coupled Cluster Theory: Size Consistency

Explores the Coupled Cluster theory, discussing Size Extensivity, Size Consistency, and post-Hartree-Fock methods.

Multiconfigurational Methods

Covers multiconfigurational methods in quantum chemistry, exploring wave function flexibility, electron correlation, FCI wave function, and challenges in N₂ dissociation.

Basis Sets: Types and Functional Forms

Explores basis sets in quantum chemistry, covering STOs, GTOs, and contracted Gaussian-Type Orbitals.

Quantum Chemistry Fundamentals

Covers the basics of quantum chemistry and the Hartree-Fock method.

Density Functional Theory: Troubleshooting, Pitfalls

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

Hartree-Fock Equations: HeH+ Implementation

Covers the implementation of Hartree-Fock equations for HeH+ molecule, including theory, terms, orbitals, and self-consistent field calculation.

Hartree-Fock Method: Theory and Applications

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

Basis Sets II

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