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

Dyfyniad
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


Nid yw'r data hwn ar gael ar hyn o bryd oherwydd: Bwriad i gyhoeddi canlyniadau prosiect
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017
Dyddiad dechrau creu'r data: 01.05.2017
Dyddiad gorffen creu'r data: 31.05.2017
Fformat y data: .zip, .csv
Meddalwedd ofynnol: None
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2017.0038224453

Disgrifiad

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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