Analyzing the local basis set superposition error for CO adsorbed on rutile(110)
Wilke Dononelli, Thorsten Klüner
Abstract
Abstract One of the main tasks of quantum chemistry is to predict total energies for a given system within an almost nonapproximate method for a complete basis set. Unfortunately, although computational power is growing, approximate methods such as MP2 or CCSD(T) still have to be used as higher‐level methods such as full CI are computationally too demanding. Nevertheless, when using these approximations, at least an almost‐complete basis set should be used in order to avoid errors from basis set superposition or incompleteness. The aim of this work is to introduce a new method to analyze the local basis set superposition error (LBSSE) using local counterpoise corrections 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 the presented work, CO adsorbed on rutile(110) and CO 2 adsorbed on a model Ti 3 O 9 cluster will be used as case examples. Therefore, in addition to a new LBSSE analysis method, adsorption energies of CO on rutile(110) at the MP2 and CCSD levels of theory are presented.