Correlation corrected energy bands of nucleotide base stacks

F. Bogár, J. Ladik

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)273-283
Number of pages11
JournalChemical Physics
Volume237
Issue number3
Publication statusPublished - Oct 15 1998

Fingerprint

nucleotides
Band structure
energy bands
Nucleotides
B-Form DNA
Orbital calculations
Thymine
Cytosine
Guanine
Adenine
iterative solution
thymine
guanines
adenines
elementary excitations
Crystals
Geometry
deoxyribonucleic acid
orbitals
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Correlation corrected energy bands of nucleotide base stacks. / Bogár, F.; Ladik, J.

In: Chemical Physics, Vol. 237, No. 3, 15.10.1998, p. 273-283.

Research output: Contribution to journalArticle

Bogár, F. ; Ladik, J. / Correlation corrected energy bands of nucleotide base stacks. In: Chemical Physics. 1998 ; Vol. 237, No. 3. pp. 273-283.
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