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 Berta   Sadlej Andrzej  

Publisher： Springer Publishing Company

ISSN： 1432-881X

Source： Theoretical Chemistry Accounts, Vol.128, Iss.4-6, 2011-03, pp. : 555-561

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Related content

Molecular interaction study of ethanol in non-polar solute using hydrogen-bonded model

By      

Physics and Chemistry of Liquids, Vol. 52, Iss. 6, 2014-11 ,pp. : 710-716

Taylor & Francis Ltd

Access to resources Recommend Favorite

On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results

By Barrientos C.  

Theoretical Chemistry Accounts, Vol. 118, Iss. 3, 2007-09 ,pp. : 733-738

Springer Publishing Company

Access to resources Recommend Favorite

DFT Calculations on Hydrogen-Bonded Complexes Formed Between Guanine and Acrylamide

By Chen Xiuying   Zhang Ying   Yu Fang   Wang Haijun  

Journal of Solution Chemistry, Vol. 39, Iss. 9, 2010-10 ,pp. : 1341-1349

Springer Publishing Company

Access to resources Recommend Favorite

Systematic convergence of energies with respect to basis set and treatment of electron correlation: focal-point conformational analysis of methanol

By Kahn K.  

Theoretical Chemistry Accounts, Vol. 111, Iss. 1, 2004-02 ,pp. : 18-24

Springer Publishing Company

Access to resources Recommend Favorite