Lecture

Plotting HF orbitals

In course

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Description

This lecture covers the visualization of molecular orbitals obtained through Hartree-Fock calculations, using software like GaussView to plot energy levels, molecular orbitals, HOMO, and LUMO for molecules like benzene. It also explains the difference between spin-restricted and unrestricted calculations in terms of orbital distribution.

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Instructor

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Official source

https://mediaspace.epfl.ch/media/0_xco87fw7

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Ontological neighbourhood

Chemistry

Computational chemistry: Topics in computational chemistry

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