Table 7. Errors (in kJ/mol) of Approximate CCSD(F12*)(T+) Energy Differences Using the Cost-Reduction Techniques Developed with the Default Thresholds with Respect to CCSD(F12*)(T+) and CBS CCSD(T) (in Parentheses) Reference Values for the KAW Test Seta.
Approximation |
|||||
---|---|---|---|---|---|
Basis set | Error | FNO | +NAF(CC) | +NAF(F12) | +NAB |
cc-pVDZ-F12 | MAE | 1.4 (3.3) | 2.3 (3.3) | 2.3 (3.3) | 2.6 (3.5) |
RMS | 2.2 (4.2) | 3.1 (4.4) | 3.1 (4.4) | 3.4 (4.6) | |
MAX | 7.7(16.8) | 9.2(17.3) | 9.4(17.2) | 11.1(18.1) | |
cc-pVTZ-F12 | MAE | 1.0 (1.0) | 1.1 (1.0) | 1.0 (1.0) | 1.0 (1.0) |
RMS | 1.4 (1.4) | 1.6 (1.3) | 1.5 (1.3) | 1.5 (1.3) | |
MAX | 4.4 (4.8) | 4.6 (4.3) | 4.5 (4.2) | 4.5 (3.8) | |
cc-pVQZ-F12 | MAE | 0.2 (0.4) | 0.2 (0.4) | 0.2 (0.4) | 0.2 (0.4) |
RMS | 0.3 (0.6) | 0.3 (0.6) | 0.3 (0.6) | 0.3 (0.6) | |
MAX | 1.9 (2.0) | 2.4 (2.1) | 2.3 (2.1) | 2.3 (2.0) |
See text for explanation.