Analyzing the local basis set superposition error for CO adsorbed on rutile(110)

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.

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

“…The negative adsorption observed for B 12 N 12 _Zn@carbo, B 12 N 12 _Ni@carbo, B 12 N 12 _Cu@carbo, and B 12 N 12 _Os@carbo shows reactivity and high sensitivity of the complexes toward a better adsorption of carboplatin, and adsorption of carboplatin as a biosensor can therefore be best detected by the nanomaterials mentioned above. Also, the basic set superposition error (BSSE)-corrected adsorption energy was calculated by employing the counterpoise approach according to Boys and Bernadi to correct the possible errors on the reported adsorption energies using eq normalΔ E false( normalB normalS normalS normalE false) = normalΔ E normalC normalo normalm normalp normall normale normalx − normalΔ E normalN normala normaln normalo normalc normala normalg normale − normalΔ E normalC normala normalr normalb normalo & + normalZ normalP normalE …”

“…Also, the basic set superposition error (BSSE)-corrected adsorption energy was calculated by employing the counterpoise approach according to Boys and Bernadi to correct the possible errors on the reported adsorption energies using eq 18 . 68 …”

“…The negative adsorption observed for B 12 N 12 _Zn@carbo, B 12 N 12 _Ni@carbo, B 12 N 12 _Cu@carbo, and B 12 N 12 _Os@carbo shows reactivity and high sensitivity of the complexes toward a better adsorption of carboplatin, and adsorption of carboplatin as a biosensor can therefore be best detected by the nanomaterials mentioned above. Also, the basic set superposition error (BSSE)-corrected adsorption energy was calculated by employing the counterpoise approach according to Boys and Bernadi to correct the possible errors on the reported adsorption energies using eq …”