Figures & data
Figure 1. Increase in computational time with number of water molecules in def2-QZVPP basis set.
Table 1. Timings for various CCSD schemes in seconds using the QZVPP basis set for water clusters of n water molecules. Total times indicate the amount of time spent in the correlation module, of which the time required for the integral transformation is indicated under Trafo while the number of CC iteration is shown under Iter. The ratio in brackets indicates how much faster the given implementation is than the MO reference.
Table 2. Energetic errors and timing data for schemes of evaluation of four external terms is CCSD. Average (μ), variance (σ2) and maximum absolute errors (MAE) values are indicated for various quantities. The error in the correlation energy normalised to the number of correlated electrons (Ec/ne) is indicated in microHartree/electron units; the error in correlation energy (Ec) in micro-Hartrees; reaction energy errors (ΔEr) are in kJ/mol. Variance values have the corresponding squared unit.
Figure 2. Adenine–thymine–adenine–thymine tetramer.
