Computational timings of Traditional and Quasi-Variational Coupled-Cluster methods

Single point energy calculations were carried out on six alkanes (methane, ethane, propane, butane, pentane, hexane) and the total wall timings recorded, ie. the real time that each calculation takes to complete. The calculations used traditional coupled-cluster methods (CCD, CCSD, CCSD(T), BCCD(T)), as well as quasi-variational coupled-cluster methods (QVCCD, OQVCCD, OQVCCD(T), OQVCCDAR(T), OQVCCD(T) (old code)). All these calculations were carried out with the Molpro computational chemistry package on a single Intel Xeon (Westmere/X5660) 2.80 GHz processor. This dataset includes a .zip archive containing a text file in comma-separated value (.csv) format. This file is separated into columns; the first and second columns denote the system and basis set (VXZ is shorthand for cc-pVXZ) used in each calculation. The remaining columns contains the wall timings for all the methods in seconds. Also included in the .zip file are the input Molpro files for each system.