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B3LYP, BLYP and PBE DFT band structures of the nucleotide base stacks
Author(s) -
Szekeres Zs.,
Bogár F.,
Ladik J.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20394
Subject(s) - basis set , thymine , guanine , base (topology) , band gap , cytosine , chemistry , basis (linear algebra) , crystallography , nucleotide , molecular physics , computational chemistry , base pair , dna , density functional theory , physics , quantum mechanics , geometry , mathematics , biochemistry , mathematical analysis , gene
DFT crystal orbital (band structure) calculations have been performed for the nucleotide base stacks of cytosine, thymine, adenine, and guanine arranged in DNA B geometry. The band structures obtained with PBE, BLYP, and B3LYP functionals are presented and compared to other related experimental and theoretical results. The influence of the quality of the basis set on the fundamental gap values was also investigated using Clementi's double ζ, 6‐31G and 6‐31G* basis sets. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005