Figure 1.

Deviation of the DMC atomization energies from the experimentally obtained values for the JDFT ansatz with the triple-ζ basis set. Zero point energies and relativistic + spin orbit were corrected before computing the deviations between the DMC and experimental values.²⁰ Values obtained by Nemec et al.²⁰ (JHF-QZ4P) and Petruzielo et al.⁴⁵ (JSD-5z) are also plotted for comparison. The MAD for the JDFT ansatz is ≈3.2 kcal/mol, and the MAD values obtained by Nemec et al. and Petruzielo et al. are 3.13 and 2.1 kcal/mol, respectively.