Simplifying Molecular Orbitals
The discussion explores the transformation of molecular orbitals into a weighted sum of basis functions, leading to the development of the ruthan equations. This approach simplifies the problem by allowing the focus to shift from unknown molecular orbitals to solvable coefficients. By starting with an initial guess for these coefficients, the path to finding solutions becomes clearer and more structured.In this clip
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The Science of Everything Podcast
Episode 120: Computational Chemistry Part 2
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