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On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer
 

Summary: On the accuracy of density-functional theory exchange-correlation
functionals for H bonds in small water clusters. II. The water hexamer
and van der Waals interactions
Biswajit Santra,1
Angelos Michaelides,1,2,a
Martin Fuchs,1
Alexandre Tkatchenko,1
Claudia Filippi,3
and Matthias Scheffler1
1
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
2
Materials Simulation Laboratory, London Centre for Nanotechnology and Department of Chemistry,
University College London, London WC1E 6BT, United Kingdom
3
Instituut-Lorentz, Universiteit Leiden, P.O. Box 9506, NL-2300 RA Leiden, The Netherlands
and Faculty of Science and Technology and MESA Research Institute, University of Twente,
P.O. Box 217, 7500 AE Enschede, The Netherlands
Received 13 August 2008; accepted 13 October 2008; published online 20 November 2008
Second order Møller­Plesset perturbation theory at the complete basis set limit and diffusion

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry