Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.
作者： Alisa Krishtal , Kenno Vanommeslaeghe , András Olasz , Tamás Veszprémi , Christian Van Alsenoy
DOI: 10.1063/1.3126248
关键词:
摘要: This paper presents an approach for obtaining accurate interaction energies at the density functional theory level systems where dispersion interactions are important. combines Becke and Johnson’s [J. Chem. Phys. 127, 154108 (2007)] method evaluation of energy corrections a Hirshfeld partitioning molecular polarizability tensors into atomic contributions. Due to availability tensors, is extended incorporate anisotropic contributions, which prove be important complexes lower symmetry. The validated set 18 complexes, were obtained with B3LYP, PBE, TPSS functionals combined aug-cc-pVTZ basis compared values CCSD(T) extrapolated complete limit. It shown that very good quality can by proposed each examined functionals, overa...
harvard.edu
scitation.org
aip.org 
sci-hub.se 参考文章(62)
I-Chun Lin, Ursula Rothlisberger, Describing weak interactions of biomolecules with dispersion-corrected density functional theory. Physical Chemistry Chemical Physics. ,vol. 10, pp. 2730- 2734 ,(2008) , 10.1039/B718594D
Jens Antony, Stefan Grimme, Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules Physical Chemistry Chemical Physics. ,vol. 8, pp. 5287- 5293 ,(2006) , 10.1039/B612585A
Stefan Grimme, Accurate description of van der Waals complexes by density functional theory including empirical corrections Journal of Computational Chemistry. ,vol. 25, pp. 1463- 1473 ,(2004) , 10.1002/JCC.20078
Axel D. Becke, Density-functional thermochemistry. III. The role of exact exchange Journal of Chemical Physics. ,vol. 98, pp. 5648- 5652 ,(1993) , 10.1063/1.464913
S.F. Boys, F. Bernardi, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Molecular Physics. ,vol. 19, pp. 553- 566 ,(1970) , 10.1080/00268977000101561
Asger Halkier, Trygve Helgaker, Poul Jørgensen, Wim Klopper, Henrik Koch, Jeppe Olsen, Angela K. Wilson, Basis-set convergence in correlated calculations on Ne, N2, and H2O Chemical Physics Letters. ,vol. 286, pp. 243- 252 ,(1998) , 10.1016/S0009-2614(98)00111-0
Stefan Grimme, Jens Antony, Tobias Schwabe, Christian Mück-Lichtenfeld, Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules. Organic and Biomolecular Chemistry. ,vol. 5, pp. 741- 758 ,(2007) , 10.1039/B615319B
Albrecht Uns�ld, Quantentheorie des Wasserstoffmolekülions und der Born-Landéschen Abstoßungskräfte European Physical Journal. ,vol. 43, pp. 563- 574 ,(1927) , 10.1007/BF01397633
Max C. Holthausen, Wolfram Koch, A Chemist's Guide to Density Functional Theory ,(2000)
Bernard Pullman, Intermolecular interactions, from diatomics to biopolymers Wiley. ,(1978)