Triiodothyronine is a molecule with three iodine atoms. If we attempted to calculate its properties with ab initio methods like Hartree-Fock or more complicated ab initio methods which included electron correlations, would neglect of relativistic effects lead to significant error in estimates of its chemical properties?

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    $\begingroup$ If you really want to stick with HF, then the error due to missing electron correlation will be larger then the relativistic effects. For iodine you may want to use an Effective Core Potential (ECP) to reduce computational cost. One nice thing about these ECPs is, that they may already include some relativistic effects. $\endgroup$ – Feodoran Aug 16 '17 at 8:47
  • $\begingroup$ Thanks for that point. I'm interested in whether relativistic effects would still be important if I took into account electron correlations. $\endgroup$ – Buck Shlegeris Aug 16 '17 at 18:43
  • $\begingroup$ It's easy to check - as a first approximation you can use the Stuttgart/Cologne ECP's that come with and without relativistic corrections with the standard non relativistic Hamiltonian: www.tc.uni-koeln.de/PP/index.en.html $\endgroup$ – tetrahydrofuran Aug 18 '17 at 20:05

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