Abstract
We present equilibrium geometries, dipole moments, ionization energies and electron affinities 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 shows that gradient-corrected density-functional theory (DFT-GGA) calculations using ultra-soft pseudopotentials and a plane-wave basis are a numerically efficient and accurate alternative to methods employing localized orbitals for the expansion of the electron wave functions.
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Preuß, M., Seino, K., Schmidt, W.G. (2005). DNA Base Properties from First Principles Plane-Wave Calculations. In: Wagner, S., Hanke, W., Bode, A., Durst, F. (eds) High Performance Computing in Science and Engineering, Munich 2004. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-26657-7_32
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DOI: https://doi.org/10.1007/3-540-26657-7_32
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