The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data

Abstract

Data intense processes such as the establishment of quantitative structure–property relationships, the design of novel compounds and also the validation of new quantum chemical methods call for a structured approach for the processing of the results. Whereas in quantum chemistry there are established de facto standards for the computational methods, community standards for [exchange-] data formats are still under development. In this article we present a benchmark study of the (auxiliary-) basis set dependence of the binding energies of an array of conformers of the ethene dimer using the RI-MP2-F12 method. The study was performed using a version of the TURBOMOLE program package modified to provide output in an extended CML format to be imported in an eXist database. This infrastructure for the generation, archival, analysis, and exchange of quantum chemical data is briefly introduced in this article.

Keywords:

• MP2-F12 Method
• auxiliary basis sets
• ethene dimer
• data archival and exchange
• chemical markup language (CML)
• database

Acknowledgements

This project was supported by the Swiss Secretariat for Education and Research (grant C07.0076). We also acknowledge financial support of the Chemistry Biology Pharmacy Information Center of ETH Zurich. W.K. gratefully acknowledges financial support by the Deutsche Forschungsgemeinschaft through the Center for Functional Nanostructures (CFN, grant No. C3.3). The authors would like to thank Kim Baldridge, Sergio Mafioletti and Riccardo Murri for the generous support with the implementation of the workflow.

Most of all, W.K. and H.P.L. would like to thank Peter R. Taylor for a long lasting friendship ‘spiced’ with many interesting discussions on scientific, technical or many other topics life brings along.