Electronic Structure Methods

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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.