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Elsevier, Journal of Molecular Structure: THEOCHEM, 1-3(541), p. 185-194

DOI: 10.1016/s0166-1280(00)00762-4

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Application of an approximate density-functional method to sulfur containing compounds

Journal article published in 2001 by Niehaus Ta, Ta A. Niehaus ORCID, M. Elstner, T.-H. Frauenheim, S. Suhai
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We present the results of an investigation of sulfur containing compounds using a tight-binding (TB) approach, which is a second-order approximation to density-functional theory (DFT). The performance of the so-called self-consistent charge density-functional based TB (SCC-DFTB) method is analyzed via comparison of the results for several molecular properties with other semi-empirical methods as well as with full DFT calculations. We also examine different conformers of the amino acid cysteine in order to estimate the reliability of our method for large-scale biomolecular systems. We find that SCC-DFTB provides, in general, good agreement with full DFT calculations and a similar deviation from experiment.