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Solving Hartree Fock equation for the hydrogen molecule (Computational Material Physics class project)

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Solving Roothan's equation for the hydrogen molecule

A python code has been written to study the hydrogen molecule numerically. The core of the program is the definition of the class H2, which can be easily used for different purposes. In the present code an object H2 is created at each iteration of a loop, in order to calculate the binding energy for different values of the internuclei distance.

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Solving Hartree Fock equation for the hydrogen molecule (Computational Material Physics class project)

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