I want to calculate HOMO (highest occupied molecular orbitals), LUMO (lowest unoccupied molecular orbitals) charge distribution of a molecule, How ca I do it in Mathematica? Thank you in advance..

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    $\begingroup$ This question sounds overly broad to me. For one, what model do you want to use for the molecule? Do you want to solve the full Schrödinger equation for all electrons? Do you want to make some simplifications? What sort of molecule are we talking about and what level of complexity is involved? Mathematica is not like a standard DFT package that has all sorts of common assumptions and simplifications baked into it. $\endgroup$ – Sjoerd Smit Apr 3 '20 at 15:15
  • $\begingroup$ There is nothing built-in functionality to do this. Have a look at MathemaTB, an external package. $\endgroup$ – Jason B. Apr 3 '20 at 15:54

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