Lecture

Basis Sets: Types and Functional Forms

In course

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Description

This lecture covers the basics of basis sets in quantum chemistry, including the differences between STOs and GTOs, advantages and disadvantages of each, and the use of contracted Gaussian-Type Orbitals. It also explains the types of basis sets, such as minimal, double-zeta, and triple-zeta, and introduces the Gaussian product theorem for simplifying integrals. Examples of benzene molecular orbitals and atomic wave functions are provided.

Instructor

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Official source

https://mediaspace.epfl.ch/media/0_uz0opy71

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Ontological neighbourhood

Chemistry

Computational chemistry: Topics in computational chemistry

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