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What are some problems that arise from using LCAO (Linear Combination of Atomic Orbitals)?

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  • $\begingroup$ Well, the biggest problem is not getting the right answer... I assume you have something more specific in mind? $\endgroup$
    – Jon Custer
    Sep 10 '16 at 16:28
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    $\begingroup$ Do you mean in comparison with plane waves, Wannier functions, or GTOs vs. STOs, ...? $\endgroup$ Sep 15 '16 at 13:09
  • $\begingroup$ @pentavalentcarbon I thought that basis sets didn't matter whether we are using LCAO or not...Isn't this the case? Also, I am getting sort of confused. What do people generally have in mind when they say LCAO in computational chemistry? Is it initialization of the wavefunction? Or how basis sets are arranged to get the wavefunction (even after initialization)? $\endgroup$ Sep 15 '16 at 16:39
  • $\begingroup$ @JonCuster Or is it how we solve the one-particle problem? $\endgroup$ Sep 15 '16 at 16:43