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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
Author(s) -
Salvador Pedro,
Paizs Béla,
Duran Miquel,
Suhai Sándor
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1042
Subject(s) - counterpoise , a priori and a posteriori , intermolecular force , hamiltonian (control theory) , thermodynamics , computational chemistry , interaction energy , chemistry , density functional theory , physics , statistical physics , basis set , mathematics , quantum mechanics , molecule , mathematical optimization , philosophy , epistemology
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