Category: The Hartree Fock Project
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Please read the previous post: The ‘Gentle’ introduction to hartree fock first. After reading that post you should be aware that basis functions are a crucial aspect of the method and the challenge is evaluating the various integrals involved. This post seeks to give a clearer picture on the details of the gaussian basis orbitals…
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Hartree Fock is an ab initio method used to calculate the molecular orbitals and their energies of a given molecule. This is an extremely powerful tool since the chemical and physical properties of the molecule can be inferred before the experiment is performed. In this post I hope to detail the underlying physics regarding the…
