Correlation corrected energy bands of nucleotide base stacks

The band structures of four nucleotide base stacks (adenine (A), cytosine (C), thymine (T) and guanine (G)) are presented using ab initio quantum chemical methods (Hartree Fock Crystal Orbital calculation followed by an MP2 level quasi particle method based on the iterative solution of the inverse Dyson equation). Each nucleotide base is arranged in B-DNA geometry. Double zeta basis set was used for these stacks. The gaps for A, T and G were scaled using results calculated with the help of an improved basis set for the C stack. Dependence of the results on the number of k-points and neighbours was also investigated. (C) 1998 Elsevier Science B.V. All rights reserved.