Table 1 A comparison of the CC energies obtained for the LiF model in the cc-pVTZ basis set (see text for more details) with C1 and C2 energies obtained in the active space defined by the 13 lowest-lying RHF orbitals
Method | 1.0R e | 2.0R e | 5.0R e |
|---|---|---|---|
RHF | -106.980121 | -106.850430 | -106.728681 |
CCSD | -107.283398 | -107.153375 | -107.022451 |
CCSDT | -107.291248 | -107.161817 | -107.028098 |
CCSDT(2) Q | -107.291453 | -107.162103 | -107.028288 |
CCSDTQ | -106.980480 | -106.850899 | -106.728(8) |
in act. space | Â | Â | Â |
C1 | -107.276752 | -107.147287 | -107.019105 |
C2 | -107.281461 | -107.142401 | -107.032819 |