Lecture

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

In course

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Description

This lecture covers the Hartree-Fock method, focusing on the basis set superposition error (BSSE) and the counter-poise (CP) correction. It explains how diffuse basis sets can lead to BSSE and details the CP correction formula. The lecture also discusses the importance of choosing the right basis set for accurate quantum chemistry calculations.

Instructor

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Official source

https://mediaspace.epfl.ch/media/0_ie6yoka4

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Ontological neighbourhood

Chemistry

Computational chemistry: Topics in computational chemistry

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