Lecture

Hartree-Fock Equations: HeH+ Implementation

In course

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Description

This lecture provides a detailed walkthrough of the implementation of the Hartree-Fock equations for the HeH+ molecule. Starting from the molecular Schrodinger equation, the lecture covers the theory, terms, orbitals construction, contracted Gaussian functions, and the self-consistent field calculation process.

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Instructor

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Official source

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

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