. 2020 Sep 11;16(10):6550–6559. doi: 10.1021/acs.jctc.0c00724

Table 2. Stochastic MP2 Correlation Energies E_c^MPs2 for a Hydronium Ion Solvated in 32 Water Molecules Using Different Thresholds for Continuum Energies ε_c^a.

E_c^MPs2 [a.u.]	N_MC	ε_c^gap [eV]	t
–10.22771	12,000	60	4 h 55
–10.23190	12,000	90	8 h 10
–10.22952	12,000	120	15 h 25

Timings t, rounded to 5 min, are given for the execution time of the MP2 routine on 25 16-core nodes in a hybrid setup (50 MPI tasks, 8 OMP threads).

Table 2. Stochastic MP2 Correlation Energies EcMPs2 for a Hydronium Ion Solvated in 32 Water Molecules Using Different Thresholds for Continuum Energies εca.