Table 1. MP2c Contribution to the MP2 Interaction
Energy for Selected Systems from the S22 Set and Pair Density Cutoff
Energies
a.
| S22 system | rx ry rz | Ω [Å3] |
|
ΔEMP2c | σMP2c | |
|---|---|---|---|---|---|---|
| (NH3)2 | 2.0 2.0 2.0 | 987.84 | 150 | –1.763 | 0.004 | |
| 300 | –1.762 | 0.004 | ||||
| 600 | –1.762 | 0.004 | ||||
| (H2O)2 | 1.7 1.9 2.2 | 648.86 | 150 | –1.354 | 0.004 | |
| 300 | –1.347 | 0.004 | ||||
| 600 | –1.347 | 0.004 | ||||
| formic acid | 1.5 1.6 2.3 | 953.50 | 150 | –3.093 | 0.013 | |
| 300 | –3.095 | 0.013 | ||||
| formamide | 1.4 1.4 1.4 | 539.82 | 150 | –3.658 | 0.004 | |
| 300 | –3.655 | 0.005 | ||||
| 600 | –3.655 | 0.006 | ||||
| PD benzene | 1.8 1.8 1.8 | 2913.80 | 150 | –10.470 | 0.021 | |
| 300 | –10.461 | 0.024 |
Energies are in kcal/mol, obtained with the MT Poisson solver. rx,y,z are the respective x, y, z ratios of the orthorhombic supercell dimensions with respect to the HF electron density measured at an isosurface of 0.002 au, while Ω is the volume of the supercell. σMP2c corresponds to the standard deviation of ΔEMP2c values extrapolated on different fitting ranges in the virtual space.