CORRELATION CORRECTED ENERGY-BANDS OF NUCLEOTIDE BASE STACKS

The band structures of four nucleotide base stacks (adenine (A), cytos ine (C), thymine (T) and guanine (G)) are presented using ab initio qu antum chemical methods (Hartree Fock Crystal Orbital calculation follo wed by an MP2 level quasi particle method based on the iterative solut ion of the inverse Dyson equation). Each nucleotide base is arranged i n 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 hel p 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) 19 98 Elsevier Science B.V. All rights reserved.