|
|||||
|
|
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 |
|
| Authors: | Angelika Baranowska Berta Fern��ndez Andrzej J. Sadlej |
| Affiliation: | 1. Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, 85072, Bydgoszcz, Poland 2. Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials, University of Santiago de Compostela, 15782, Santiago de Compostela, Spain 3. Department of Quantum Chemistry, Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87100, Toru??, Poland |
| Abstract: | A detailed study of the interaction energies and interaction-induced electric dipole properties in model linear hydrogen cyanide complexes (HCN) m (m?=?2?C4) 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. |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |