B3LYP, BLYP and PBE DFT band structures of the nucleotide base stacks

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AbstractDFT 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