Effect of the Basis Superposition Error in Calculating the Thermodynamic Characteristics of Intermolecular Systems
K.V. Berezin,1, V.V. Nechaev,2, K.N. Dvoretskiy,3, E.M. Antonova,4, E.T. Shagautdinova,4, E.V. Grabarchuk,4, A.M. Likhter,4
1 Saratov State University, Saratov, Russia;
2 Saratov State Technical University, Saratov, Russia
3 Saratov State Medical University, Saratov, Russia;
4 Astrakhan State University, Astrakhan, Russia
Abstract
The basis superposition errors (BSSE) are calculated by the B3LYP density functional method using various basis sets using the example of complexes of a water dimer and a pyridine molecule with a water molecule. The dependences of the values of the basic superposition error on the choice of the basis in the calculation and on the sizes of the interacting systems are discussed.
Speaker
Kirill V. Berezin
Saratov State University
Russia
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