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research article

Accurate DFT descriptions for weak interactions of molecules containing sulfur

Aeberhard, P. C.
•
Arey, J. Samuel  
•
Lin, I.-C.  
Show more
2009
Journal of Chemical Theory and Computation

Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Generalized Gradient Approximation (GGA) BLYP, thereby augmenting the existing library of DCACPs for the first- and second-row elements H, C, N, O, and rare gases. Three weakly bound complexes as well as elemental (orthorhombic) sulfur are used as test cases to evaluate the transferability of the DCACP to different chemical environments. It is found that the sulfur DCACP systematically improves the agreement of DFT-calculated weak interactions with respect to MP2 and CCSD(T) level results.

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Type
research article
DOI
10.1021/ct800299y
Web of Science ID

WOS:000262432000002

Author(s)
Aeberhard, P. C.
Arey, J. Samuel  
Lin, I.-C.  
Rothlisberger, U.  
Date Issued

2009

Published in
Journal of Chemical Theory and Computation
Volume

5

Issue

1

Start page

23

End page

28

Subjects

Density-Functional Theory

•

Der-Waals Interactions

•

Noncovalent Interactions

•

Interaction Energy

•

Carbon-Disulfide

•

Pseudopotentials

•

Decomposition

•

Biomolecules

•

Tiazofurin

•

Dimer

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LMCE  
LCBC  
Available on Infoscience
February 13, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/35304
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