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
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Title: | 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 |
Author: | Baranowska, Angelika Fernández Rodríguez, Berta Sadlej, Andrzej J. |
Affiliation: | Universidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares Universidade de Santiago de Compostela. Departamento de Química Física |
Subject: | Ab initio calculations | LPol-n (n = ds, fs, dl, fl) basis sets | Finite field approximation | Interaction-induced electric properties | Interaction energy | Hydrogen cyanide complexes | |
Date of Issue: | 2011 |
Publisher: | Springer |
Citation: | Baranowska, A., Fernández, B. & Sadlej, A.J. 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. Theor Chem Acc 128, 555–561 (2011). https://doi.org/10.1007/s00214-010-0817-4 |
Abstract: | 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 |
Publisher version: | https://doi.org/10.1007/s00214-010-0817-4 |
URI: | http://hdl.handle.net/10347/24339 |
DOI: | 10.1007/s00214-010-0817-4 |
ISSN: | 1432-881X |
E-ISSN: | 1432-2234 |
Rights: | © The Author(s) 2010. Open Access. This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License (https://creativecommons.org/licenses/by-nc/2.0), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited |
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Except where otherwise noted, this item's license is described as © The Author(s) 2010. Open Access. This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License (https://creativecommons.org/licenses/by-nc/2.0), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited