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On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes

✍ Scribed by Pedro Salvador; Béla Paizs; Miquel Duran; Sándor Suhai

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
328 KB
Volume
22
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A comparative study of geometrical parameters is performed on the complexes HF–HF, H~2~O–H~2~O, and HF–H~2~O using 12 different basis sets at the RHF, MP2, and DFT (BLYP and B3LYP) levels of theory. The equilibrium geometries were obtained from uncorrected, a posteriori (counterpoise, CP) and a priori (Chemical Hamiltonian Approach, CHA) BSSE‐corrected potential energy surfaces. The calculation of equilibrium geometries using the CP and CHA schemes is described in details. The effect of the BSSE on various intermolecular parameters is discussed and the performance of the applied theoretical models is critically evaluated from the BSSE point of view. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 765–786, 2001

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