Gaussian Basis Functions
Gaussian basis functions offer a flexible mathematical approach to modeling molecular orbitals, allowing for a wide range of functional shapes. Their properties, such as continuity and decay, align well with the requirements of wave functions, making them a convenient choice. By adjusting parameters within the Gaussian functions, one can effectively estimate the shapes needed for accurate molecular representations.In this clip
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The Science of Everything Podcast
Episode 120: Computational Chemistry Part 2
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