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Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H 2 OHF hydrogen‐bonded system
Author(s) -
Tolosa S.,
Esperilla J. J.,
del Valle F. J. Olivares
Publication year - 1990
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.540110507
Subject(s) - counterpoise , chemistry , work (physics) , interaction energy , coupling (piping) , component (thermodynamics) , basis set , hydrogen , fluorine , computational chemistry , molecule , materials science , physics , thermodynamics , organic chemistry , composite material , density functional theory
An extension of the Indirect Counterpoise (ICP) method, proposed in previous work, has been applied to the H 2 OHF hydrogen‐bonded system. The new version, which introduces important numerical changes is called EICP (Extended Indirect Counterpoise method). In their framework, the nonnegligible overestimation of the Counterpoise correction (CP) of Boys and Bernardi in the coupling component (MIX) of the interaction energy, computed via the Kitaura and Morokuma method is studied. Several basis sets, BS, were used to describe the oxygen, fluorine and hydrogen atoms that constitute the complex. The EICP results leads to more coherent values with the uncorrected energy than with the CP correction, which seems to be significantly affected by the size and type of the basis set used (especially for minimal basis sets).