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Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials

✍ Scribed by M. Preuss; W. G. Schmidt; K. Seino; J. Furthmüller; F. Bechstedt

Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 135 KB
Volume: 25
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.10372

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✦ Synopsis

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.

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Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules

✍ Peter Pulay; Svein Saebo; Massimo Malagoli; Jon Baker 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 85 KB 👁 1 views

## Abstract Recent results from Preuss et al. (J Comput Chem 2004, 25, 112) on DNA base molecules, obtained by plane wave density functional calculations using ultrasoft pseudopotentials, are compared with calculations using Gaussian basis sets. Bond lengths and angles agree closely, but dihedral a