RT Journal Article
T1 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
A1 Baranowska, Angelika
A1 Fernández Rodríguez, Berta
A1 Sadlej, Andrzej J.
K1 Ab initio calculations
K1 LPol-n (n = ds, fs, dl, fl) basis sets
K1 Finite field approximation
K1 Interaction-induced electric properties
K1 Interaction energy
K1 Hydrogen cyanide complexes
AB 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
PB Springer
SN 1432-881X
YR 2011
FD 2011
LK http://hdl.handle.net/10347/24339
UL http://hdl.handle.net/10347/24339
LA eng
NO 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
NO This work was supported by the Spanish Ministerio de Ciencia e Innovación (CTQ2008-01861/BQU project), the Xunta de Galicia and FEDER (Axuda para Consolidación e Estructuración de Unidades de Investigación Competitivas do Sistema Universitario de Galicia 2007/050, and 2007-2013 and INCITE09 314 252 PR projects), and by the Foundation for Polish Science within the Homing Plus programme (Homing Plus/2010-1/2), cofinanced from European Regional Development Fund within Innovative Economy Operational Programme
DS Minerva
RD 24 abr 2026