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

kokomocutie88r1

kokomocutie88r1

Answered question

2022-07-21

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

Answer & Explanation

Killaninl2

Killaninl2

Beginner2022-07-22Added 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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