Resolve "Implement BR3P86"
Closes #371 (closed)
Reproduction of data from Tables 1 and 2 with ERKALE, with the TZ2P basis set from CADPAC (https://github.com/MolSSI-BSE/basis_set_exchange/pull/245) and a (100,590) quadrature grid.
| molecule | R (Å) | difference | Eat (kcal/mol) | difference |
|---|---|---|---|---|
| H2 | 0.740 | -0.001 | 113.0 | 5.9 |
| LiH | 1.598 | 0.000 | 59.4 | 1.9 |
| CH | 1.123 | 0.000 | 86.0 | 3.8 |
| NH | 1.038 | -0.000 | 87.2 | 4.5 |
| OH | 0.971 | 0.000 | 109.6 | 5.1 |
| HF | 0.919 | -0.000 | 143.4 | 5.5 |
| Li2 | 2.746 | -0.001 | 21.8 | 0.5 |
| LiF | 1.576 | -0.000 | 138.9 | 1.4 |
| CN | 1.158 | 0.000 | 177.6 | 2.5 |
| CO | 1.123 | 0.000 | 258.2 | 3.0 |
| N2 | 1.089 | 0.000 | 221.4 | 3.6 |
| NO | 1.142 | -0.001 | 149.7 | 2.8 |
| O2 | 1.198 | -0.001 | 123.5 | 2.6 |
| F2 | 1.390 | 0.001 | 36.6 | 1.6 |
| HCl | 1.281 | 0.002 | 109.2 | 4.3 |
| Si2 | 2.160 | -0.109 | 70.4 | -3.3 |
| P2 | 1.889 | -0.001 | 105.3 | 1.2 |
| S2 | 1.906 | -0.001 | 101.6 | 1.1 |
| Cl2 | 2.017 | 0.002 | 56.5 | 0.7 |
| SiO | 1.509 | 0.000 | 187.5 | 1.7 |
| CS | 1.534 | -0.001 | 166.4 | 1.8 |
| SO | 1.488 | -0.001 | 124.7 | 1.6 |
| ClO | 1.582 | 0.004 | 64.1 | 1.2 |
| ClF | 1.640 | 0.001 | 61.0 | 1.1 |
The agreement is satisfactory except for Si2, and probably can be explained by non-converged data given that the paper doesn't specify the grid they used. The 1996 paper by Neumann et al that describes the implementation of meta-GGAs states
In our calculations involving first-row atoms, we used 46 radial points, 302 Lebedev angular points and a TZ2P basis set to be confident of our predictions and accuracy.
but this is likely far from sufficient for a Laplacian dependent functional.
Edited by Susi Lehtola