As the atomic number Z increases, is the Hartree-Fock approximation getting better and better, or worse and worse?

kokomocutie88r1 2022-07-21 Answered
As the atomic number Z increases, is the Hartree-Fock approximation getting better and better, or worse and worse?
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Answers (1)

Killaninl2
Answered 2022-07-22 Author has 20 answers
Hartree-Fock is less accurate for heavier atoms. There are more configurations and these are closer in energy to each other, so multiconfigurational Hartree-Fock (MCHF) is required. Relativistic effects become more important so the Dirac equation must be solved, in case you are referring to Schrödinger based Hartree-Fock.
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