Title
Correlation corrected band structures of homopolypeptides IV. BLYP band structures of 19 homopolypeptidesCorrelation corrected band structures of homopolypeptides IV. BLYP band structures of 19 homopolypeptides
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Structural chemistry group
Publication type
article
Publication
Amsterdam,
Subject
Chemistry
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Source (book)
Symposium on Role of Chemistry in the Evolution of Molecular Medicine, JUN 27-29, 2003, UNIV SZEGED, SZEGED, HUNGARY
Volume/pages
666(2003), p. 381-385
ISSN
0166-1280
ISI
000188928800041
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Using the BLYP DFT crystal orbital method for 19 homopolypeptides in their beta pleated sheet conformation their band structures were calculated. The position of the conduction and valence bands, their widths and their fundamental gap values are very similar to the previous simple LDA DFT results. This indicates that without the elimination of the self-interaction error one cannot obtain realistic gap values. The B3LYP calculations, which are in progress, most probably will increase the too small gap values because of the inclusion at least a part of the exact HF exchange. However, one expects that a DFr method tailored for the calculation of excited states and gaps of periodic polymers will bring a satisfactory solution of the problem. (C) 2003 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/7c9888/1256597.pdf
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