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

Black JA, Knowles PJ (2017). Computational timings of Traditional and Quasi-Variational Coupled-Cluster methods. Cardiff University. http://doi.org/10.17035/d.2017.0038224453

This data is not currently available because: Intent to publish project results
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Coverage start date: 01/05/2017
Coverage end date: 31/05/2017
Data format: .zip, .csv
Software Required: None
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI: 10.17035/d.2017.0038224453


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.

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Last updated on 2019-01-08 at 09:18