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arXiv · 2001.02495

Analyzing the Local Basis Set Superposition Error -- a case study of CO adsorption on rutile(110)

Wilke Dononelli
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Abstract

The aim of this letter is to introduce a new method to analyze the local basis set superposition error (LBSSE) using local counterpoise corrections (CP) in order to converge a basis set for a given compound. Using this approach, we are able to define a basis set composition for a CO molecule adsorbed on rutile(110), which can be regarded as complete. In addition to a new LBSSE analysis, adsorption energies of CO on rutile(110) at the MP2 and CCSD level of theory are presented.

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Wilke Dononelli. 2019-12-04. Analyzing the Local Basis Set Superposition Error -- a case study of CO adsorption on rutile(110). https://doi.org/10.1002/qua.26428

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