title: Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials.
abstract: We present equilibrium geometries, vibrational modes, dipole moments, ionization energies, electron affinities, and optical absorption spectra of the DNA base molecules adenine, thymine, guanine, and cytosine calculated from first principles. The comparison of our results with experimental data and results obtained by using quantum chemistry methods show that in specific cases gradient-corrected density-functional theory (DFT-GGA) calculations using ultrasoft pseudopotentials and a plane-wave basis may be a numerically efficient and accurate alternative to methods employing localized orbitals for the expansion of the electron wave functions.
authors.affiliation: Friedrich-Schiller-Universität, Institut für Festkörpertheorie und Theoretische Optik, Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Preuss
authors.forename: W G
authors.initials: WG
authors.lastname: Schmidt
authors.forename: K
authors.initials: K
authors.lastname: Seino
authors.forename: J
authors.initials: J
authors.lastname: Furthmüller
authors.forename: F
authors.initials: F
authors.lastname: Bechstedt
mesh_terms: D004247:DNA / Q000737:chemistry*; D007700:Kinetics; D008968:Molecular Conformation; D009838:Oligodeoxyribonucleotides / Q000737:chemistry; D011199:Potentiometry; D011687:Purines / Q000737:chemistry*; D011743:Pyrimidines / Q000737:chemistry*; D013816:Thermodynamics; D014732:Vibration
chemical_list: D009838:Oligodeoxyribonucleotides; D011687:Purines; D011743:Pyrimidines; D004247:DNA