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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