What is the largest system (organic molecule) which total energy was calculated by full configuration interaction? Lets say with DZV or similar basis set. How far can we get with CI in larger basis sets?

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    $\begingroup$ Lets do a competition: He-dimer He$_2$, Basis: [11s]4p3d1f+1p2d1f. (1995) dx.doi.org/10.1063/1.469060 , $\endgroup$ – Rudi_Birnbaum Jun 8 '17 at 17:45
  • $\begingroup$ Another hint: "deterministic FCI calculations for 6e^- have not exceeded the level of TZ basis sets" dx.doi.org/10.15278/isms.2016.TK07 (2016). While they themselves do Li$_2$ with a cbs extrapolation from AUG-CC-PCV5Z and AUG-CC-PCV6Z. $\endgroup$ – Rudi_Birnbaum Jun 8 '17 at 17:51

FCI of N2 with about 10^10 CSFs must be the largest such calculation...

Ref: A full-configuration benchmark for the N2 molecule, Elda Rossi, Gian Luigi Bendazzoli, Stefano Evangelisti, Daniel Maynau, https://doi.org/10.1016/S0009-2614(99)00791-5

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