Lecture

Hartree-Fock Method: Basis Sets and Quantum Chemistry

Description

This lecture covers the Hartree-Fock method in quantum chemistry, focusing on basis sets, Slater determinants, and the Born-Oppenheimer approximation. It explains the concepts of spin contamination, self-consistent field methods, and the importance of basis set superposition error. The instructor discusses the justification of Hund's rule based on the Hartree-Fock energy expression and the different types of Hartree-Fock calculations. Practical warnings and exam details are also provided.

Instructor

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Official source

https://mediaspace.epfl.ch/media/0_58io4bd6

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Ontological neighbourhood

Chemistry

Computational chemistry: Topics in computational chemistry

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