ISSN:
1432-2234
Keywords:
Counterpoise corrections
;
Basis set superposition error
;
Interaction energy decomposition
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Counterpoise corrections to the coupling terms of the bimolecular interaction energy decomposition are introduced and examined on a set of electron donor-acceptor dimers X·BH3 (X=H2O, NH3, PH3, LiH, CO). The interaction energy decomposition of Kitaura and Morokuma, and the decoupling of E MIXsuggested by Nagase Fueno, Yamabe and Kitaura have been employed. Counterpoise corrections have numerical influence on two terms only of the NFYK decoupling. This decoupling gives useful additional information on the nature of the chemical interaction when applied to STO-3G minimal basis set wavefunctions, but fails when applied the 4-31G wavefunctions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00526288
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