Recent content by cheong

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    Solving Hartree Fock Iteration for Closed Shell Atoms with GTO Basis

    Thank you for the quick reply! But it is not ture that each orbital itself has it own Fock operator? From my understanding, even in a SCF, the direct interaction terms and the exchange terms for each orbital is different, when I have more than 2 spin-orbital. And because the interaction terms...
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    Solving Hartree Fock Iteration for Closed Shell Atoms with GTO Basis

    I am writing a program to compute the ground state energy for any closed shell atom using Hartree Fock Roothaan method, with GTO basis. The code works for the simplest case, the helium, but it fails with beryllium (z=4). I understand that, in this case, I have two Roothaan equations for two...
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    Variational method, is the wavefunction the best for all

    I understand that the variational method can give me the "best" approximate ground state wavefunction among the class of the function belongs to. It is the "best" wavefunction in a sense that its energy level is closest to the ground state among its own class. Question: Is it also true that...
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