Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H2O?HF hydrogen-bonded system

Autor:	J.J. Esperilla, S. Tolosa, F. J.O.del Valle
Rok vydání:	1990
Předmět:	Coupling Computational Mathematics Work (thermodynamics) Basis (linear algebra) Chemistry Computational chemistry Triatomic molecule Counterpoise General Chemistry Interaction energy Diatomic molecule Molecular physics Basis set
Zdroj:	Journal of Computational Chemistry. 11:576-588
ISSN:	1096-987X 0192-8651
DOI:	10.1002/jcc.540110507
Popis:	An extension of the Indirect Counterpoise (ICP) method, proposed in previous work, has been applied to the H2OHF 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).
Databáze:	OpenAIRE
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