Table 1 Comparison between SHDMC (20K determinant active space) and Selected CI.
From: Multireference diffusion Monte Carlo reaches 2D materials
Method | Total Energy (Ha) | Abs. Error (mHa) | No. Dets |
|---|---|---|---|
sCI-NO-5Z \(E_\textrm{var}\) | -11.193464 | 6.2(1) | \(14.6\times 10^6\) |
sCI-NO-5Z extrap. | -11.194027 | 5.6(1) | \(\infty\) |
SHDMC-TM-QZ | -11.19446(6) | 5.2(1) | 8994 |
SHDMC-LA-QZ | -11.19481(6) | 4.8(1) | 8994 |
sCI-NO-6Z \(E_\textrm{var}\) | -11.194964 | 4.6(1) | \(3.5\times 10^6\) |
sCI-NO-6Z extrap. | -11.196381 | 3.2(1) | \(\infty\) |
sCI (CBS) | -11.1996(1) | 0.0(1) | \(\infty\) |
SHDMC extrap. | -11.2013(6) | -1.3(7) | \(\infty\) |
