Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study

被引：0
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作者：
Angelika Baranowska
Berta Fernández
Andrzej J. Sadlej
机构：
[1] Kazimierz Wielki University,Institute of Physics
[2] University of Santiago de Compostela,Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials
[3] Nicolaus Copernicus University,Department of Quantum Chemistry, Faculty of Chemistry
来源：
Theoretical Chemistry Accounts | 2011年 / 128卷
关键词：
Ab initio calculations; LPol-; (;  = ds, fs, dl, fl) basis sets; Finite field approximation; Interaction-induced electric properties; Interaction energy; Hydrogen cyanide complexes;
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摘要：
A detailed study of the interaction energies and interaction-induced electric dipole properties in model linear hydrogen cyanide complexes (HCN)m (m = 2–4) is carried out within the finite field HF SCF, MP2, CCSD and CCSD(T) approximations using the recently developed LPol-n (n = ds, fs, dl, fl) basis sets. The importance of high-order correlation effects and the basis set superposition error is evaluated. To correct for the latter is crucial for obtaining accurate interaction energy values, but the error can safely be neglected in the estimation of induced electric properties when the LPol-n (n = ds, fs, dl, fl) basis sets are used. Correlation effects are important in the evaluation of both the interaction energies and the induced electric properties of the systems.
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页码：555 / 561
页数：6
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